(3aS,6aS)-2-methyl-5-[2-methyl-5-(1H-pyrazol-1-yl)benzenesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 823148
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1cc(n2nccc2)ccc1C
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1cc(ccc1C)n1cccn1)C(=O)O
• InChI: InChI=1S/C18H22N4O4S/c1-13-4-5-15(22-7-3-6-19-22)8-16(13)27(25,26)21-10-14-9-20(2)11-18(14,12-21)17(23)24/h3-8,14H,9-12H2,1-2H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: XEXBKZSHKDXHSY-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8478296
• LogD (pH = 7.4): -1.8673459
• Log P: -1.8479047
• 摩尔折射率: 101.0818 cm^3
• 极化性: 39.79923 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
• Acid pKa: 2.8008902

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.79
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3