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

• ChemBase编号: 677197
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1c(C)n[nH]c1C)C(=O)O)C1CC1
• InChI: InChI=1S/C17H24N4O3/c1-10-14(11(2)19-18-10)7-20-5-13-6-21(15(22)12-3-4-12)9-17(13,8-20)16(23)24/h12-13H,3-9H2,1-2H3,(H,18,19)(H,23,24)/t13-,17-/m1/s1
• InChIKey: RCUHBACXOMTKHB-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.354421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9190683
• LogD (pH = 7.4): -2.9233599
• Log P: -2.91741
• 摩尔折射率: 89.3693 cm^3
• 极化性: 33.874016 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.47
• LOG S: -2.02
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4