1-(1H-imidazol-4-ylmethyl)-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 831683
• 分子式: C22H24F3N5
• 平均质量: 415.4546696
• 单一同位素质量: 415.19838045
• SMILES: c1(C(F)(F)F)c2c(c(N3CCC4(N(Cc5nc[nH]c5)CCC4)CC3)ccn2)ccc1
• Canonical SMILES: FC(c1cccc2c1nccc2N1CCC2(CC1)CCCN2Cc1c[nH]cn1)(F)F
• InChI: InChI=1S/C22H24F3N5/c23-22(24,25)18-4-1-3-17-19(5-9-27-20(17)18)29-11-7-21(8-12-29)6-2-10-30(21)14-16-13-26-15-28-16/h1,3-5,9,13,15H,2,6-8,10-12,14H2,(H,26,28)
• InChIKey: SQUBKCFYOMGBTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane
• 别名: 4-[1-(1H-imidazol-4-ylmethyl)-1,8-diazaspiro[4.5]dec-8-yl]-8-(trifluoromethyl)quinoline

理论计算性质

JChem

• Acid pKa: 12.908403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5826036
• LogD (pH = 7.4): 1.8301482
• Log P: 3.16064
• 摩尔折射率: 110.3085 cm^3
• 极化性: 42.059013 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: 2.65
• LOG S: -3.48
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4