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

• ChemBase编号: 578124
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NC1CCCCC1)C2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C21H29N3O4/c1-27-17-9-7-15(8-10-17)11-12-24-18-13-23(14-19(18)28-21(24)26)20(25)22-16-5-3-2-4-6-16/h7-10,16,18-19H,2-6,11-14H2,1H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: SANIZIKASQIMDJ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.03619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.603242
• LogD (pH = 7.4): 2.6032422
• Log P: 2.6032422
• 摩尔折射率: 103.994 cm^3
• 极化性: 40.71534 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.68
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4