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

• ChemBase编号: 480459
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)Nc1ccc(cc1)C)C2)Cc1ncccc1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-13-5-7-14(8-6-13)21-18(24)22-11-16-17(12-22)26-19(25)23(16)10-15-4-2-3-9-20-15/h2-9,16-17H,10-12H2,1H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: NTJXQXHBEOTNJR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.768448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0501924
• LogD (pH = 7.4): 2.0675447
• Log P: 2.067771
• 摩尔折射率: 95.6821 cm^3
• 极化性: 36.476227 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3