(3aR,6aS)-1-oxo-5-{[3-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 795474
• 分子式: C15H15F3N2O3
• 平均质量: 328.2864096
• 单一同位素质量: 328.10347701
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cccc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H15F3N2O3/c16-15(17,18)10-3-1-2-9(4-10)5-20-6-11-12(21)19-7-14(11,8-20)13(22)23/h1-4,11H,5-8H2,(H,19,21)(H,22,23)/t11-,14+/m0/s1
• InChIKey: YSAQNPVPUFWCBW-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-1-oxo-5-{[3-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-1-oxo-5-{[3-(trifluoromethyl)phenyl]methyl}-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-1-oxo-5-[3-(trifluoromethyl)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2723098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.561807
• LogD (pH = 7.4): -1.5859834
• Log P: -1.561105
• 摩尔折射率: 75.0205 cm^3
• 极化性: 28.116282 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.75
• LOG S: -2.23
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4