7-[(2,3-difluorophenyl)methyl]-2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 439112
• 分子式: C21H28F2N4
• 平均质量: 374.4706264
• 单一同位素质量: 374.22820336
• SMILES: c1(n(c(nc1)C)C)CN1CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: Fc1c(cccc1F)CN1CCCC2(C1)CCN(C2)Cc1cnc(n1C)C
• InChI: InChI=1S/C21H28F2N4/c1-16-24-11-18(25(16)2)13-27-10-8-21(15-27)7-4-9-26(14-21)12-17-5-3-6-19(22)20(17)23/h3,5-6,11H,4,7-10,12-15H2,1-2H3
• InChIKey: HLOCEYVWNNORRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-[(2,3-dimethylimidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5639052
• LogD (pH = 7.4): 1.1379097
• Log P: 2.6205738
• 摩尔折射率: 104.5974 cm^3
• 极化性: 39.58099 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.7
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4