(3aR,6aS)-5-[4-(1H-imidazol-1-yl)benzoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 665620
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(n3cncc3)cc1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1ccc(cc1)n1cncc1)C(=O)O
• InChI: InChI=1S/C17H16N4O4/c22-14-13-7-21(9-17(13,8-19-14)16(24)25)15(23)11-1-3-12(4-2-11)20-6-5-18-10-20/h1-6,10,13H,7-9H2,(H,19,22)(H,24,25)/t13-,17+/m0/s1
• InChIKey: FLTYCMFHCIAJAI-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[4-(1H-imidazol-1-yl)benzoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[4-(imidazol-1-yl)benzoyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[4-(1H-imidazol-1-yl)benzoyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8566928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.445637
• LogD (pH = 7.4): -2.4088256
• Log P: -1.4007946
• 摩尔折射率: 97.3243 cm^3
• 极化性: 33.474617 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 2
• Log P: -1.49
• LOG S: -1.72
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3