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

• ChemBase编号: 582255
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [C@@]12(CN(C(=O)COC)C[C@H]1CNC2)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H25N5O3/c1-11-4-12(2)21-14(20-11)6-19-16(24)17-9-18-5-13(17)7-22(10-17)15(23)8-25-3/h4,13,18H,5-10H2,1-3H3,(H,19,24)/t13-,17-/m1/s1
• InChIKey: FJKYZPPZNOREJG-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.941928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.048253
• LogD (pH = 7.4): -4.5631685
• Log P: -1.6903833
• 摩尔折射率: 91.7771 cm^3
• 极化性: 35.555275 Å^3
• 极化表面积: 96.45 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: 0.66
• LOG S: -2.29
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5