(3aR,6aR)-2-cyclohexyl-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 580454
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@]2([C@@H](C1)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C17H26N4O4S/c1-19-9-15(18-12-19)26(24,25)21-8-13-7-20(14-5-3-2-4-6-14)10-17(13,11-21)16(22)23/h9,12-14H,2-8,10-11H2,1H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: FTTCMTHQGRKJNH-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclohexyl-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclohexyl-5-(1-methylimidazol-4-ylsulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclohexyl-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3365965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9502734
• LogD (pH = 7.4): -1.9486414
• Log P: -1.9485542
• 摩尔折射率: 96.8581 cm^3
• 极化性: 38.084003 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -5.11
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3