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

• ChemBase编号: 491473
• 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(C(F)(F)F)ccn3)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1nccc(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H15F3N4O3/c1-8(22)20-4-9-5-21(7-13(9,6-20)11(23)24)12-18-3-2-10(19-12)14(15,16)17/h2-3,9H,4-7H2,1H3,(H,23,24)/t9-,13-/m1/s1
• InChIKey: FJUKZRFYDQARCL-NOZJJQNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.896267
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0628934
• LogD (pH = 7.4): -2.6506855
• Log P: 0.38587758
• 摩尔折射率: 76.6394 cm^3
• 极化性: 27.998053 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.84
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3