2-Methoxy-7-methyl-1-oxa-3-aza-2-phospha-spiro[4.5]decane 2-sulfide

ID: ALA2289287

PubChem CID: 76331162

Max Phase: Preclinical

Molecular Formula: C9H18NO2PS

Molecular Weight: 235.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COP1(=S)NCC2(CCCC(C)C2)O1

Standard InChI:  InChI=1S/C9H18NO2PS/c1-8-4-3-5-9(6-8)7-10-13(14,11-2)12-9/h8H,3-7H2,1-2H3,(H,10,14)

Standard InChI Key:  JRHFQXVKUBISEK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   14.9364  -11.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218  -10.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9326  -10.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525  -10.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5671  -11.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3619  -11.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1882  -11.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054  -11.7915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2597  -11.0148    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5968  -10.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350  -10.4295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9629  -11.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636  -12.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7201   -9.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  1  7  1  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
  3 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289287

   2-Methoxy-7-methyl-2-sulfanylidene-1-oxa-3-aza-2lambda5-phosphaspiro[4.5]decane

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: 235.29

Molecular Weight (Monoisotopic): 235.0796

AlogP: 2.43

#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: 10.94

CX Basic pKa: ┄

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.71

Np Likeness Score: 0.73

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