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

• ChemBase编号: 573864
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1n(cnn1)CC)C(=O)O
• Canonical SMILES: CCn1cnnc1CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H27N5O3/c1-2-22-12-19-20-15(22)9-21-7-14-8-23(11-18(14,10-21)17(25)26)16(24)13-5-3-4-6-13/h12-14H,2-11H2,1H3,(H,25,26)/t14-,18-/m0/s1
• InChIKey: CGZJCJUSHDHKQU-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(4-ethyl-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-ethyl-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-ethyl-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: 3.2246146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0351918
• LogD (pH = 7.4): -3.2736197
• Log P: -3.0362
• 摩尔折射率: 97.286 cm^3
• 极化性: 36.77577 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: 1.11
• LOG S: -2.78
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5