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

• ChemBase编号: 610446
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1ccc(n2nccc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H22N4O4S/c1-27(25,26)21-11-15-10-20(12-18(15,13-21)17(23)24)9-14-3-5-16(6-4-14)22-8-2-7-19-22/h2-8,15H,9-13H2,1H3,(H,23,24)/t15-,18-/m1/s1
• InChIKey: DVUUOLVJPFQLCU-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.053718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.751444
• LogD (pH = 7.4): -2.7639825
• Log P: -2.7509465
• 摩尔折射率: 100.5042 cm^3
• 极化性: 39.905487 Å^3
• 极化表面积: 95.74 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: 1
• Log P: 1.09
• LOG S: -5.05
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4