(3aR,6aR)-N-ethyl-2-(2-methoxyacetyl)-N-(pyridin-4-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 446103
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@]12(C(=O)N(Cc3ccncc3)CC)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C18H26N4O3/c1-3-21(9-14-4-6-19-7-5-14)17(24)18-12-20-8-15(18)10-22(13-18)16(23)11-25-2/h4-7,15,20H,3,8-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: SPLPUENMZQPYAK-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.823528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.722207
• LogD (pH = 7.4): -4.208823
• Log P: -1.3792204
• 摩尔折射率: 93.9075 cm^3
• 极化性: 36.56696 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.9
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6