5'-methoxy-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,2'-[1,4,5{5}]oxazaphospholidine]-5'-thione

ID: ALA2289288

PubChem CID: 76327492

Max Phase: Preclinical

Molecular Formula: C12H22NO2PS

Molecular Weight: 275.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COP1(=S)NCC2(CC3CCC2(C)C3(C)C)O1

Standard InChI:  InChI=1S/C12H22NO2PS/c1-10(2)9-5-6-11(10,3)12(7-9)8-13-16(17,14-4)15-12/h9H,5-8H2,1-4H3,(H,13,17)

Standard InChI Key:  HTLMHIOPOHOVTL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   19.4092  -10.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9274  -10.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2406  -11.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0404  -11.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5222  -10.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2090  -10.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4668  -10.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9735   -9.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7764  -11.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5978  -11.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8521  -10.9488    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1850  -10.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4315  -10.3635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.5594  -11.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5601  -12.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   -9.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6468  -10.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
  5  9  1  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
  6 16  1  0
  7 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289288

   2-Methoxy-1',7',7'-trimethyl-2-sulfanylidenespiro[1,3,2lambda5-oxazaphospholidine-5,2'-bicyclo[2.2.1]heptane]

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 275.35

Molecular Weight (Monoisotopic): 275.1109

AlogP: 3.06

#Rotatable Bonds: 1

Polar Surface Area: 30.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.93

CX Basic pKa: ┄

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: 1.37

References

1. HIRASHIMA A, YOSHII Y, KUMAMOTO K, OYAMA K, ETO M.  (1990)  Structure-Activity Studies of Insecticidal 2-Methoxy-1, 3, 2-oxazaphospholidine 2-Sulfides against Musca domestica and Tribolium castaneum,  15  (4): [10.1584/jpestics.15.539]

Source

Source(1):

• Scientific Literature