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

• ChemBase编号: 787111
• 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)Cc1cn(nc1)c1ccccc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cnn(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-2-22-13-19(18(25)26)12-21(11-16(19)17(22)24)9-14-8-20-23(10-14)15-6-4-3-5-7-15/h3-8,10,16H,2,9,11-13H2,1H3,(H,25,26)/t16-,19-/m0/s1
• InChIKey: WFWQOMCKTLCHPO-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0396042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7763879
• LogD (pH = 7.4): -1.7856206
• Log P: -1.7758276
• 摩尔折射率: 97.0538 cm^3
• 极化性: 37.613945 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: 1.66
• LOG S: -3.2
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5