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

• ChemBase编号: 752534
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCc1c(C)cccc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1ccccc1C
• InChI: InChI=1S/C17H25N3O/c1-13-5-3-4-6-14(13)7-8-19-16(21)17-11-18-9-15(17)10-20(2)12-17/h3-6,15,18H,7-12H2,1-2H3,(H,19,21)/t15-,17-/m1/s1
• InChIKey: YSDHWMCIBIOGGX-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.992488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.6231546
• LogD (pH = 7.4): -2.5929685
• Log P: 1.0072778
• 摩尔折射率: 85.4907 cm^3
• 极化性: 33.319244 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.42
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4