(3aS,6aS)-2-ethyl-5-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 526835
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1ccc(n2cncc2)cc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc(cc1)n1cncc1)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-2-22-12-19(18(25)26)11-21(10-16(19)17(22)24)9-14-3-5-15(6-4-14)23-8-7-20-13-23/h3-8,13,16H,2,9-12H2,1H3,(H,25,26)/t16-,19-/m0/s1
• InChIKey: KZKXMVMPZKHUAE-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-ethyl-5-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-ethyl-5-{[4-(imidazol-1-yl)phenyl]methyl}-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-ethyl-5-[4-(1H-imidazol-1-yl)benzyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3972433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5639153
• LogD (pH = 7.4): -2.1131756
• Log P: -2.0956163
• 摩尔折射率: 106.6405 cm^3
• 极化性: 37.6219 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5