(3aR,6aR)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-methoxyacetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 695488
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: [C@@]12(CN(C(=O)COC)C[C@H]1CNC2)C(=O)NCc1c(onc1C)C
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C16H24N4O4/c1-10-13(11(2)24-19-10)5-18-15(22)16-8-17-4-12(16)6-20(9-16)14(21)7-23-3/h12,17H,4-9H2,1-3H3,(H,18,22)/t12-,16-/m1/s1
• InChIKey: QUYWLZGOONXZFM-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-methoxyacetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-methoxyacetyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(methoxyacetyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.855854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.279988
• LogD (pH = 7.4): -4.87476
• Log P: -2.046555
• 摩尔折射率: 87.6023 cm^3
• 极化性: 33.37083 Å^3
• 极化表面积: 96.7 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: 6
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.11
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5