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

• ChemBase编号: 634857
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)CCc1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)CCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C21H27FN2O3/c22-18-7-3-4-15(10-18)8-9-23-11-17-12-24(14-21(17,13-23)20(26)27)19(25)16-5-1-2-6-16/h3-4,7,10,16-17H,1-2,5-6,8-9,11-14H2,(H,26,27)/t17-,21-/m0/s1
• InChIKey: YXHYHERUYYDORK-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.511079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23379917
• LogD (pH = 7.4): -0.23625095
• Log P: -0.23145613
• 摩尔折射率: 100.1141 cm^3
• 极化性: 38.62811 Å^3
• 极化表面积: 60.85 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: 3.1
• LOG S: -4.58
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5