(3aS,6aS)-2-methyl-5-{4-[(methylcarbamoyl)amino]benzenesulfonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 554471
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1ccc(NC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C16H22N4O5S/c1-17-15(23)18-12-3-5-13(6-4-12)26(24,25)20-8-11-7-19(2)9-16(11,10-20)14(21)22/h3-6,11H,7-10H2,1-2H3,(H,21,22)(H2,17,18,23)/t11-,16-/m0/s1
• InChIKey: XUSQPJNHLAFICB-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5577562
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3193915
• LogD (pH = 7.4): -3.3394737
• Log P: -3.319693
• 摩尔折射率: 96.1153 cm^3
• 极化性: 37.062916 Å^3
• 极化表面积: 119.05 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: 3
• Log P: 1.19
• LOG S: -3.0
• 极化表面积: 119.05 Å^2
• 可自由旋转的化学键: 3