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

• ChemBase编号: 791469
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: c1(n(ccn1)CCC)CN1C2(CCN(c3c4c(nc(c3)C)cccc4)CC2)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC21CCN(CC2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C25H33N5/c1-3-13-29-17-12-26-24(29)19-30-14-6-9-25(30)10-15-28(16-11-25)23-18-20(2)27-22-8-5-4-7-21(22)23/h4-5,7-8,12,17-18H,3,6,9-11,13-16,19H2,1-2H3
• InChIKey: NKHCEUINENQSJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88215166
• LogD (pH = 7.4): 1.4008026
• Log P: 3.5088627
• 摩尔折射率: 122.9448 cm^3
• 极化性: 48.388294 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.98
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5