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

• ChemBase编号: 639521
• 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)NCCc1ccccc1)C2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2[C@@H](C1)OC(=O)N2Cc1ccccn1)NCCc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c25-19(22-11-9-15-6-2-1-3-7-15)23-13-17-18(14-23)27-20(26)24(17)12-16-8-4-5-10-21-16/h1-8,10,17-18H,9,11-14H2,(H,22,25)/t17-,18+/m0/s1
• InChIKey: ZHHMKOSCHCYVFL-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.922405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5323367
• LogD (pH = 7.4): 1.5496894
• Log P: 1.5499154
• 摩尔折射率: 98.4501 cm^3
• 极化性: 38.399868 Å^3
• 极化表面积: 74.77 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: 1.83
• LOG S: -4.45
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5