(3aS,6aS)-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 479577
• 分子式: C13H15F3N4O3
• 平均质量: 332.2784096
• 单一同位素质量: 332.10962502
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1C[C@@]2([C@H](C1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C13H15F3N4O3/c1-19-8(2-9(18-19)13(14,15)16)10(21)20-4-7-3-17-5-12(7,6-20)11(22)23/h2,7,17H,3-6H2,1H3,(H,22,23)/t7-,12-/m0/s1
• InChIKey: SBDBGEHXYAEOSU-MADCSZMMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.993115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.715989
• LogD (pH = 7.4): -2.7149591
• Log P: -2.7149339
• 摩尔折射率: 83.6873 cm^3
• 极化性: 26.722485 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -1.58
• LOG S: -1.58
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2