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

• ChemBase编号: 401116
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: [C@]12(C(=O)N(Cc3c(C)cccc3)C)CN(S(=O)(=O)C)C[C@H]1CNC2
• Canonical SMILES: CN(C(=O)[C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C17H25N3O3S/c1-13-6-4-5-7-14(13)9-19(2)16(21)17-11-18-8-15(17)10-20(12-17)24(3,22)23/h4-7,15,18H,8-12H2,1-3H3/t15-,17-/m1/s1
• InChIKey: LNALWXUQVNKVNK-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5691013
• LogD (pH = 7.4): -3.1620257
• Log P: -0.33577418
• 摩尔折射率: 93.5046 cm^3
• 极化性: 37.110985 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.44
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3