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

• ChemBase编号: 432558
• 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)Nc1c(C)cccc1)C2)CCc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2[C@@H](C1)OC(=O)N2CCc1ccccn1)Nc1ccccc1C
• InChI: InChI=1S/C20H22N4O3/c1-14-6-2-3-8-16(14)22-19(25)23-12-17-18(13-23)27-20(26)24(17)11-9-15-7-4-5-10-21-15/h2-8,10,17-18H,9,11-13H2,1H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: ZKKRIYZHJJDNQN-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.581391
• 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: 38.3149 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: 1.23
• LOG S: -1.62
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4