(3aR,6aR)-2-acetyl-5-{[4-(methylsulfamoyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 357521
• 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)C)CN(C2)Cc1ccc(S(=O)(=O)NC)cc1)C(=O)O
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H23N3O5S/c1-12(21)20-9-14-8-19(10-17(14,11-20)16(22)23)7-13-3-5-15(6-4-13)26(24,25)18-2/h3-6,14,18H,7-11H2,1-2H3,(H,22,23)/t14-,17-/m1/s1
• InChIKey: ZAITYJXIPHGVJB-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-{[4-(methylsulfamoyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-{[4-(methylsulfamoyl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-{4-[(methylamino)sulfonyl]benzyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8211386
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5014992
• LogD (pH = 7.4): -3.5347247
• Log P: -3.5019686
• 摩尔折射率: 95.5961 cm^3
• 极化性: 37.73959 Å^3
• 极化表面积: 107.02 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: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.15
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4