1-methyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 384205
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H18F3N3O2/c1-24-14-7-3-2-5-11(14)9-13(17(24)26)16(25)23-15(18(19,20)21)12-6-4-8-22-10-12/h4,6,8-10,15H,2-3,5,7H2,1H3,(H,23,25)
• InChIKey: VYDKPFLFBPZBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: 1-methyl-2-oxo-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.236819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6538414
• LogD (pH = 7.4): 1.7085657
• Log P: 1.7149776
• 摩尔折射率: 90.7351 cm^3
• 极化性: 33.15605 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.22
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4