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

• ChemBase编号: 478513
• 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(CCc3ccccc3)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)CCc1ccccc1
• InChI: InChI=1S/C17H25N3O3S/c1-19(9-8-14-6-4-3-5-7-14)16(21)17-12-18-10-15(17)11-20(13-17)24(2,22)23/h3-7,15,18H,8-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: XVXIRUHXLNZKCO-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-N-methyl-N-(2-phenylethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methanesulfonyl-N-methyl-N-(2-phenylethyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-methyl-2-(methylsulfonyl)-N-(2-phenylethyl)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): -3.7938616
• LogD (pH = 7.4): -3.386791
• Log P: -0.56053436
• 摩尔折射率: 93.2184 cm^3
• 极化性: 37.18846 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.46
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4