2-(2,8-dimethylquinoline-3-carbonyl)-8-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 357471
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(C(=O)N2CC3(CC2)CCN(CC3)C)c(nc2c(c1)cccc2C)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C21H27N3O/c1-15-5-4-6-17-13-18(16(2)22-19(15)17)20(25)24-12-9-21(14-24)7-10-23(3)11-8-21/h4-6,13H,7-12,14H2,1-3H3
• InChIKey: AAIZIRKIEFZKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,8-dimethylquinoline-3-carbonyl)-8-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-(2,8-dimethylquinoline-3-carbonyl)-8-methyl-2,8-diazaspiro[4.5]decane
• 别名: 2,8-dimethyl-3-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.82540226
• LogD (pH = 7.4): 0.6898971
• Log P: 2.4655592
• 摩尔折射率: 101.4194 cm^3
• 极化性: 39.981964 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.83
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1