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

• ChemBase编号: 724978
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCc1ccccc1)C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-27-18-10-6-5-9-16(18)12-24-17-13-23(14-19(17)28-21(24)26)20(25)22-11-15-7-3-2-4-8-15/h2-10,17,19H,11-14H2,1H3,(H,22,25)/t17-,19+/m0/s1
• InChIKey: ACRNHQYNJHJGJV-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.709613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2397835
• LogD (pH = 7.4): 2.2397835
• Log P: 2.2397835
• 摩尔折射率: 102.8374 cm^3
• 极化性: 39.973072 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: 2.93
• LOG S: -4.28
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4