(3aS,7aR)-5-methyl-2-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 712189
• 分子式: C14H17F3N4O3
• 平均质量: 346.3049896
• 单一同位素质量: 346.12527508
• SMILES: [C@]12(CN(C(=O)c3cc(n[nH]3)C(F)(F)F)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1[nH]nc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H17F3N4O3/c1-20-3-2-8-5-21(7-13(8,6-20)12(23)24)11(22)9-4-10(19-18-9)14(15,16)17/h4,8H,2-3,5-7H2,1H3,(H,18,19)(H,23,24)/t8-,13-/m0/s1
• InChIKey: HBJZFYAKTZSBJR-SDBXPKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0971725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3134255
• LogD (pH = 7.4): -2.3757281
• Log P: -2.3143318
• 摩尔折射率: 78.4658 cm^3
• 极化性: 28.58335 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.01
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3