(3aS,6aS)-2-cyclopentanecarbonyl-5-[(2-fluoro-3-methylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 474585
• 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)Cc1c(c(ccc1)C)F)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccc(c1F)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C21H27FN2O3/c1-14-5-4-8-16(18(14)22)9-23-10-17-11-24(13-21(17,12-23)20(26)27)19(25)15-6-2-3-7-15/h4-5,8,15,17H,2-3,6-7,9-13H2,1H3,(H,26,27)/t17-,21-/m0/s1
• InChIKey: XTDIMSCXZOYEFE-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.539583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.005485659
• LogD (pH = 7.4): -0.017634965
• Log P: -0.003252486
• 摩尔折射率: 100.4003 cm^3
• 极化性: 38.62639 Å^3
• 极化表面积: 60.85 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: 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: 4