(3aR,6aR)-2-[4-(dimethylamino)benzoyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 568857
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(N(C)C)cc1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H23N3O5S/c1-18(2)14-6-4-12(5-7-14)15(21)19-8-13-9-20(26(3,24)25)11-17(13,10-19)16(22)23/h4-7,13H,8-11H2,1-3H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: MXKRFGDLYITGKP-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[4-(dimethylamino)benzoyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[4-(dimethylamino)benzoyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[4-(dimethylamino)benzoyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9820478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4990518
• LogD (pH = 7.4): -3.9662113
• Log P: -1.383552
• 摩尔折射率: 96.9002 cm^3
• 极化性: 37.205276 Å^3
• 极化表面积: 98.23 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.5
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 3