(3aR,6aR)-2-(cyclopentylcarbamoyl)-5-(pyridin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 684817
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [C@]12([C@@H](CN(C(=O)NC3CCCC3)C1)CN(C2)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)c1ccccn1)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C18H24N4O3/c23-16(24)18-11-21(15-7-3-4-8-19-15)9-13(18)10-22(12-18)17(25)20-14-5-1-2-6-14/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,20,25)(H,23,24)/t13-,18-/m1/s1
• InChIKey: ILKAWNBLAQRWHD-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.159843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4659348
• LogD (pH = 7.4): -1.383672
• Log P: -0.42342055
• 摩尔折射率: 92.5706 cm^3
• 极化性: 35.230667 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.92
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 3