(3aS,6aS)-2-cyclobutanecarbonyl-5-[3-(4-fluorophenyl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 851627
• 分子式: C21H25FN2O4
• 平均质量: 388.4326032
• 单一同位素质量: 388.17983551
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)C(=O)CCc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)CCC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C21H25FN2O4/c22-17-7-4-14(5-8-17)6-9-18(25)23-10-16-11-24(19(26)15-2-1-3-15)13-21(16,12-23)20(27)28/h4-5,7-8,15-16H,1-3,6,9-13H2,(H,27,28)/t16-,21-/m0/s1
• InChIKey: HEWQHIRRKVYLSC-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[3-(4-fluorophenyl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[3-(4-fluorophenyl)propanoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-[3-(4-fluorophenyl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1010313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13402066
• LogD (pH = 7.4): -1.5515034
• Log P: 1.5468006
• 摩尔折射率: 99.7396 cm^3
• 极化性: 38.44564 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.93
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5