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

• ChemBase编号: 722971
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NC(C)C)C2)CCc1ncccc1
• Canonical SMILES: CC(NC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1)C
• InChI: InChI=1S/C16H22N4O3/c1-11(2)18-15(21)19-9-13-14(10-19)23-16(22)20(13)8-6-12-5-3-4-7-17-12/h3-5,7,11,13-14H,6,8-10H2,1-2H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: GMZNWVMSFFPPBX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-2-oxo-N-(propan-2-yl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC传统名: (3aS,6aR)-N-isopropyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• 别名: (3aS*,6aR*)-N-isopropyl-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: 14.768713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50320816
• LogD (pH = 7.4): 0.5465925
• Log P: 0.5471769
• 摩尔折射率: 82.9493 cm^3
• 极化性: 32.52234 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: 0.96
• LOG S: -3.38
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3