(3aS,6aS)-2-cyclopentanecarbonyl-5-[2-(4H-1,2,4-triazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 376291
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)CCn1cnnc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCn1cnnc1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C17H25N5O3/c23-15(13-3-1-2-4-13)22-8-14-7-20(5-6-21-11-18-19-12-21)9-17(14,10-22)16(24)25/h11-14H,1-10H2,(H,24,25)/t14-,17-/m0/s1
• InChIKey: UILRHUXUMPRGDE-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[2-(4H-1,2,4-triazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[2-(1,2,4-triazol-4-yl)ethyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[2-(4H-1,2,4-triazol-4-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2147522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4424202
• LogD (pH = 7.4): -3.44704
• Log P: -3.4413066
• 摩尔折射率: 92.6868 cm^3
• 极化性: 34.947704 Å^3
• 极化表面积: 91.56 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: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.33
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5