(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-2-oxo-N-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase编号: 591393
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)Nc1ccccc1)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H20ClN3O3/c21-15-6-4-5-14(11-15)9-10-24-17-12-23(13-18(17)27-20(24)26)19(25)22-16-7-2-1-3-8-16/h1-8,11,17-18H,9-10,12-13H2,(H,22,25)/t17-,18+/m0/s1
• InChIKey: CUAPNNUTDRXLGP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-2-oxo-N-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC传统名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-2-oxo-N-phenyl-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-2-oxo-N-phenylhexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.398205
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.583256
• LogD (pH = 7.4): 3.5832555
• Log P: 3.583256
• 摩尔折射率: 102.8798 cm^3
• 极化性: 39.325916 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4