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

• ChemBase编号: 606869
• 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)CC1CCCC1)CN(C2)Cc1c(F)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccccc1F)C(=O)O)CC1CCCC1
• InChI: InChI=1S/C21H27FN2O3/c22-18-8-4-3-7-16(18)10-23-11-17-12-24(14-21(17,13-23)20(26)27)19(25)9-15-5-1-2-6-15/h3-4,7-8,15,17H,1-2,5-6,9-14H2,(H,26,27)/t17-,21-/m0/s1
• InChIKey: HZHGOZPFSUVGDO-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5070827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32855123
• LogD (pH = 7.4): -0.3463226
• Log P: -0.3266646
• 摩尔折射率: 99.9342 cm^3
• 极化性: 38.69957 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: 3.17
• LOG S: -4.64
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5