1-(1H-imidazol-2-ylmethyl)-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 708162
• 分子式: C18H22F3N5
• 平均质量: 365.3959896
• 单一同位素质量: 365.18273039
• SMILES: C(c1cnc(N2CCC3(N(Cc4ncc[nH]4)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCC2(CC1)CCCN2Cc1ncc[nH]1)(F)F
• InChI: InChI=1S/C18H22F3N5/c19-18(20,21)14-2-3-16(24-12-14)25-10-5-17(6-11-25)4-1-9-26(17)13-15-22-7-8-23-15/h2-3,7-8,12H,1,4-6,9-11,13H2,(H,22,23)
• InChIKey: OSQSUEPAAFPOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-(1H-imidazol-2-ylmethyl)-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 12.618011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.004825783
• LogD (pH = 7.4): 1.7384359
• Log P: 2.3714652
• 摩尔折射率: 94.393 cm^3
• 极化性: 34.670383 Å^3
• 极化表面积: 48.05 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: 3.1
• LOG S: -3.5
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4