(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 856294
• Molecular Formular: C19H20ClN3O2
• Molecular Mass: 357.834
• Monoisotopic Mass: 357.12440458
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ncccc1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H20ClN3O2/c20-15-5-3-4-14(10-15)7-9-23-17-12-22(13-18(17)25-19(23)24)11-16-6-1-2-8-21-16/h1-6,8,10,17-18H,7,9,11-13H2/t17-,18+/m0/s1
• InChIKey: ADZZBDDTWNLJFB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-(2-pyridinylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5614808
• LogD (pH = 7.4): 3.026177
• Log P: 3.0369353
• Molar Refractivity: 95.4103 cm^3
• Polarizability: 37.593147 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.13
• LOG S: -3.05
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5