8-(5-{6-azaspiro[2.5]octan-1-yl}-3-methyl-1H-1,2,4-triazol-1-yl)quinoline

• ChemBase编号: 453236
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1(c(C2C3(C2)CCNCC3)nc(n1)C)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)C1CC21CCNCC2)c1cccc2c1nccc2
• InChI: InChI=1S/C19H21N5/c1-13-22-18(15-12-19(15)7-10-20-11-8-19)24(23-13)16-6-2-4-14-5-3-9-21-17(14)16/h2-6,9,15,20H,7-8,10-12H2,1H3
• InChIKey: GPVVWSNLEBCVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-{6-azaspiro[2.5]octan-1-yl}-3-methyl-1H-1,2,4-triazol-1-yl)quinoline
• IUPAC传统名: 8-(5-{6-azaspiro[2.5]octan-1-yl}-3-methyl-1,2,4-triazol-1-yl)quinoline
• 别名: 8-[5-(6-azaspiro[2.5]oct-1-yl)-3-methyl-1H-1,2,4-triazol-1-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9428781
• LogD (pH = 7.4): -0.380238
• Log P: 2.4138608
• 摩尔折射率: 94.2333 cm^3
• 极化性: 37.830063 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.25
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2