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

• ChemBase编号: 785689
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)CCCn1nccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)CCCn1cccn1
• InChI: InChI=1S/C18H28N4O2/c23-17(24)18-13-20(8-4-10-22-9-3-7-19-22)11-15(18)12-21(14-18)16-5-1-2-6-16/h3,7,9,15-16H,1-2,4-6,8,10-14H2,(H,23,24)/t15-,18-/m1/s1
• InChIKey: NOCYIIRCRIBSBZ-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7170773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.467296
• LogD (pH = 7.4): -2.7069356
• Log P: -1.655394
• 摩尔折射率: 103.9287 cm^3
• 极化性: 36.064877 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.55
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6