(3aR,6aR)-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 495508
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)[C@]23CNC[C@@H]3CN(C2)C)cc(c1OC)OC
• InChI: InChI=1S/C18H27N3O4/c1-21-9-13-8-19-10-18(13,11-21)17(22)20-7-12-5-14(23-2)16(25-4)15(6-12)24-3/h5-6,13,19H,7-11H2,1-4H3,(H,20,22)/t13-,18-/m1/s1
• InChIKey: CZJMMMVCPGYJHH-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.116201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.9084272
• LogD (pH = 7.4): -3.877036
• Log P: -0.26781857
• 摩尔折射率: 95.0841 cm^3
• 极化性: 37.274204 Å^3
• 极化表面积: 72.06 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: 6
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.75
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6