(3aS,6aS)-2-{[2-(trifluoromethoxy)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 737565
• 分子式: C15H17F3N2O3
• 平均质量: 330.3022896
• 单一同位素质量: 330.11912707
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(OC(F)(F)F)cccc1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H17F3N2O3/c16-15(17,18)23-12-4-2-1-3-10(12)6-20-7-11-5-19-8-14(11,9-20)13(21)22/h1-4,11,19H,5-9H2,(H,21,22)/t11-,14-/m0/s1
• InChIKey: OGXYTOYZHIATPU-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{[2-(trifluoromethoxy)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{[2-(trifluoromethoxy)phenyl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[2-(trifluoromethoxy)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5926168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4309043
• LogD (pH = 7.4): -0.32340947
• Log P: -0.25603974
• 摩尔折射率: 72.0459 cm^3
• 极化性: 29.06532 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -4.46
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4