2-(2-hydroxyethyl)-9-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 820208
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: c1(N2CCC3(CN(C(=O)CC3)CCO)CC2)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2nc(C)cc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C18H24F3N3O2/c1-13-10-14(18(19,20)21)11-15(22-13)23-6-4-17(5-7-23)3-2-16(26)24(12-17)8-9-25/h10-11,25H,2-9,12H2,1H3
• InChIKey: PKNOZVJWJHSAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3616276
• LogD (pH = 7.4): 1.5471774
• Log P: 1.6617347
• 摩尔折射率: 92.6628 cm^3
• 极化性: 34.116844 Å^3
• 极化表面积: 56.67 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: 2.29
• LOG S: -3.86
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4