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

• ChemBase编号: 485031
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1n(ncc1)c1ccccc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccnn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-14(24)22-10-15-9-21(12-19(15,13-22)18(25)26)11-17-7-8-20-23(17)16-5-3-2-4-6-16/h2-8,15H,9-13H2,1H3,(H,25,26)/t15-,19-/m1/s1
• InChIKey: QHTDZGDJDPCHCT-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1377084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3250265
• LogD (pH = 7.4): -2.3465843
• Log P: -2.324616
• 摩尔折射率: 96.7807 cm^3
• 极化性: 37.614326 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.98
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4