(3aR,6aR)-2-methanesulfonyl-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 713042
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc2c(n1C)cccc2)C(=O)O
• Canonical SMILES: Cn1c(CN2C[C@H]3[C@@](C2)(CN(C3)S(=O)(=O)C)C(=O)O)nc2c1cccc2
• InChI: InChI=1S/C17H22N4O4S/c1-19-14-6-4-3-5-13(14)18-15(19)9-20-7-12-8-21(26(2,24)25)11-17(12,10-20)16(22)23/h3-6,12H,7-11H2,1-2H3,(H,22,23)/t12-,17-/m1/s1
• InChIKey: KSYUAIBQJYBIKJ-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6994612
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.221369
• LogD (pH = 7.4): -3.420411
• Log P: -3.2236686
• 摩尔折射率: 95.2767 cm^3
• 极化性: 38.90041 Å^3
• 极化表面积: 95.74 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.55
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3