2-methyl-7-(4-methylquinolin-2-yl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 535328
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C19H25N3/c1-15-12-18(20-17-7-4-3-6-16(15)17)22-10-5-8-19(14-22)9-11-21(2)13-19/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3
• InChIKey: FBZZMCFAAOHMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(4-methylquinolin-2-yl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-7-(4-methylquinolin-2-yl)-2,7-diazaspiro[4.5]decane
• 别名: 4-methyl-2-(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.217584
• LogD (pH = 7.4): 2.1553714
• Log P: 3.8946056
• 摩尔折射率: 92.5442 cm^3
• 极化性: 36.565838 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.46
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 1