1-methyl-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 514139
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: N1(c2cc3c(nccc3)cc2)CCC2(N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC21CCN(CC2)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C18H23N3/c1-20-11-3-7-18(20)8-12-21(13-9-18)16-5-6-17-15(14-16)4-2-10-19-17/h2,4-6,10,14H,3,7-9,11-13H2,1H3
• InChIKey: GQJDBEYPDURDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-methyl-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• 别名: 6-(1-methyl-1,8-diazaspiro[4.5]dec-8-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.97483015
• LogD (pH = 7.4): 0.022141278
• Log P: 2.5953166
• 摩尔折射率: 87.2896 cm^3
• 极化性: 34.80367 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: 2.68
• LOG S: -2.53
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 1