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

• ChemBase编号: 626131
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1cc(c(c(c1)F)F)F)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cc(F)c(c(c1)F)F)C(=O)O)C1CCC1
• InChI: InChI=1S/C19H21F3N2O3/c20-14-4-11(5-15(21)16(14)22)6-23-7-13-8-24(17(25)12-2-1-3-12)10-19(13,9-23)18(26)27/h4-5,12-13H,1-3,6-10H2,(H,26,27)/t13-,19-/m0/s1
• InChIKey: PNBMMEDHSOEBHY-DJJJIMSYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1026628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65574473
• LogD (pH = 7.4): -0.8251971
• Log P: -0.6568776
• 摩尔折射率: 91.1909 cm^3
• 极化性: 34.56782 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: 2.03
• LOG S: -3.72
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4