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

• ChemBase编号: 542937
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)Nc1cc(ccc1)C)C2)CCc1ncccc1
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-14-5-4-7-16(11-14)22-19(25)23-12-17-18(13-23)27-20(26)24(17)10-8-15-6-2-3-9-21-15/h2-7,9,11,17-18H,8,10,12-13H2,1H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: ZRFPVPDYMRWSMA-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.403764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2608151
• LogD (pH = 7.4): 2.304199
• Log P: 2.3047838
• 摩尔折射率: 100.3815 cm^3
• 极化性: 38.314384 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.71
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4