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

• ChemBase编号: 507475
• 分子式: C14H15F3N4O3
• 平均质量: 344.2891096
• 单一同位素质量: 344.10962502
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3C)C)C(F)(F)F)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)c1nc(nc(c1C)C)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H15F3N4O3/c1-6-7(2)19-11(14(15,16)17)20-9(6)21-3-8-10(22)18-4-13(8,5-21)12(23)24/h8H,3-5H2,1-2H3,(H,18,22)(H,23,24)/t8-,13+/m0/s1
• InChIKey: NCBWPENAGNDRIF-ISVAXAHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.014531714
• LogD (pH = 7.4): -1.6150649
• Log P: 1.5277343
• 摩尔折射率: 77.1778 cm^3
• 极化性: 27.863842 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.8981237

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.2
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2