1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 861102
• 分子式: C19H24F3N5
• 平均质量: 379.4225696
• 单一同位素质量: 379.19838045
• SMILES: c1(c(nc[nH]1)C)CN1C2(CCN(c3ncc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N5/c1-14-16(25-13-24-14)12-27-8-2-5-18(27)6-9-26(10-7-18)17-4-3-15(11-23-17)19(20,21)22/h3-4,11,13H,2,5-10,12H2,1H3,(H,24,25)
• InChIKey: KAPOPPJMUDIBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.055236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0907881
• LogD (pH = 7.4): 0.7930212
• Log P: 2.34967
• 摩尔折射率: 99.535 cm^3
• 极化性: 36.42149 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: 3.06
• LOG S: -3.57
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4