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

• ChemBase编号: 350779
• 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)Cc1n(cnn1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nncn1C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C17H25N5O3/c1-20-11-18-19-14(20)8-21-6-13-7-22(10-17(13,9-21)16(24)25)15(23)12-4-2-3-5-12/h11-13H,2-10H2,1H3,(H,24,25)/t13-,17-/m0/s1
• InChIKey: KEOYHEWCQNUNBZ-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1710463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3921075
• LogD (pH = 7.4): -3.6503031
• Log P: -3.3922334
• 摩尔折射率: 92.5374 cm^3
• 极化性: 34.945892 Å^3
• 极化表面积: 91.56 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: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.23
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4