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

• ChemBase编号: 598451
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: c1(N2CCC3(N(Cc4cn(nc4)CC)CCC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: CCn1ncc(c1)CN1CCCC21CCN(CC2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C24H31N5/c1-3-29-18-20(16-25-29)17-28-12-6-9-24(28)10-13-27(14-11-24)23-15-19(2)26-22-8-5-4-7-21(22)23/h4-5,7-8,15-16,18H,3,6,9-14,17H2,1-2H3
• InChIKey: VJGADNDWZDPWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• 别名: 4-{1-[(1-ethyl-1H-pyrazol-4-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): -1.8479605
• LogD (pH = 7.4): 0.23008493
• Log P: 3.235828
• 摩尔折射率: 130.1457 cm^3
• 极化性: 46.53422 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: 3.55
• LOG S: -4.06
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4