2-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 856733
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: c1(c(C(=O)N)ccc(n1)C(F)(F)F)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)c1nc(ccc1C(=O)N)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2/c1-22-9-15(8-12(22)24)4-6-23(7-5-15)14-10(13(20)25)2-3-11(21-14)16(17,18)19/h2-3H,4-9H2,1H3,(H2,20,25)
• InChIKey: UOVHUCNFIJZOQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.56443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0123459
• LogD (pH = 7.4): 1.0123882
• Log P: 1.0123886
• 摩尔折射率: 85.8844 cm^3
• 极化性: 31.012075 Å^3
• 极化表面积: 79.53 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.4
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3