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

ID: ALA2289286

PubChem CID: 76323937

Max Phase: Preclinical

Molecular Formula: C8H16NO2PS

Molecular Weight: 221.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COP1(=S)NCC2(CCCCC2)O1

Standard InChI:  InChI=1S/C8H16NO2PS/c1-10-12(13)9-7-8(11-12)5-3-2-4-6-8/h2-7H2,1H3,(H,9,13)

Standard InChI Key:  UURLQROWZFYDHN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    9.4761  -10.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615   -9.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723   -9.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922  -10.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1068  -11.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9015  -11.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7278  -11.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5450  -11.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7994  -10.7342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.1364  -10.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3746  -10.1489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5026  -11.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5032  -11.9566    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
M  END

Alternative Forms

1. Parent:

   

   ALA2289286

   2-Methoxy-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: 221.26

Molecular Weight (Monoisotopic): 221.0639

AlogP: 2.18

#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: 1.83

CX LogD: 1.83

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: 0.30

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