(3aR,6aS)-1-oxo-5-[6-(trifluoromethyl)pyridin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 469079
• 分子式: C13H12F3N3O3
• 平均质量: 315.2478896
• 单一同位素质量: 315.08307592
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)c1nc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)c1cccc(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C13H12F3N3O3/c14-13(15,16)8-2-1-3-9(18-8)19-4-7-10(20)17-5-12(7,6-19)11(21)22/h1-3,7H,4-6H2,(H,17,20)(H,21,22)/t7-,12+/m0/s1
• InChIKey: XOUIKCRKRGQDOO-JVXZTZIISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.943106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5361405
• LogD (pH = 7.4): -2.1309528
• Log P: 0.82312423
• 摩尔折射率: 68.691 cm^3
• 极化性: 25.194218 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.87
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2