(3aS,6aS)-2-methyl-5-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 537282
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1cc2c(NC(=O)CC2)cc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O
• InChI: InChI=1S/C17H21N3O5S/c1-19-7-12-8-20(10-17(12,9-19)16(22)23)26(24,25)13-3-4-14-11(6-13)2-5-15(21)18-14/h3-4,6,12H,2,5,7-10H2,1H3,(H,18,21)(H,22,23)/t12-,17-/m0/s1
• InChIKey: XJKNFRWBLVAMSU-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-(2-oxo-3,4-dihydro-1H-quinolin-6-ylsulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.562953
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9038544
• LogD (pH = 7.4): -2.9239407
• Log P: -2.9041529
• 摩尔折射率: 95.8068 cm^3
• 极化性: 37.017574 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.18
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2