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

• ChemBase ID: 630068
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)C(C)(C)C)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)C(C)(C)C
• InChI: InChI=1S/C18H23ClN2O3/c1-18(2,3)16(22)20-10-14-15(11-20)24-17(23)21(14)8-7-12-5-4-6-13(19)9-12/h4-6,9,14-15H,7-8,10-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: OCZIWJORMJPULB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4750931
• LogD (pH = 7.4): 3.4750934
• Log P: 3.4750934
• Molar Refractivity: 91.4504 cm^3
• Polarizability: 35.97818 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -4.69
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4