8-(2-methylquinolin-4-yl)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,8-diazaspiro[4.5]decane

• ChemBase编号: 528210
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: c1(n(ccn1)C(C)C)CN1C2(CCN(c3c4c(nc(c3)C)cccc4)CC2)CCC1
• Canonical SMILES: Cc1cc(N2CCC3(CC2)CCCN3Cc2nccn2C(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C25H33N5/c1-19(2)30-16-12-26-24(30)18-29-13-6-9-25(29)10-14-28(15-11-25)23-17-20(3)27-22-8-5-4-7-21(22)23/h4-5,7-8,12,16-17,19H,6,9-11,13-15,18H2,1-3H3
• InChIKey: FZRHQCKIUOWCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylquinolin-4-yl)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-isopropylimidazol-2-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• 别名: 4-{1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0813941
• LogD (pH = 7.4): 1.2028829
• Log P: 3.4029155
• 摩尔折射率: 122.8396 cm^3
• 极化性: 48.388084 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 4.31
• LOG S: -4.82
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4