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

• ChemBase编号: 549648
• 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)C1CCC1)CN(C2)Cc1cc(c(c(c1)C)F)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cc(C)c(c(c1)C)F)C(=O)O)C1CCC1
• InChI: InChI=1S/C21H27FN2O3/c1-13-6-15(7-14(2)18(13)22)8-23-9-17-10-24(19(25)16-4-3-5-16)12-21(17,11-23)20(26)27/h6-7,16-17H,3-5,8-12H2,1-2H3,(H,26,27)/t17-,21-/m0/s1
• InChIKey: BUEZPJPKEHDMHZ-UWJYYQICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5708425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06035499
• LogD (pH = 7.4): 0.05645809
• Log P: 0.063011006
• 摩尔折射率: 100.8405 cm^3
• 极化性: 38.553413 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: 2.99
• LOG S: -4.48
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4