3-{2-azaspiro[4.4]nonan-2-ylmethyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 772666
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC2(CC1)CCCC2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC2(C1)CCCC2
• InChI: InChI=1S/C19H24N2O/c1-14-4-5-15-11-16(18(22)20-17(15)10-14)12-21-9-8-19(13-21)6-2-3-7-19/h4-5,10-11H,2-3,6-9,12-13H2,1H3,(H,20,22)
• InChIKey: BHAORIISBATIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-azaspiro[4.4]nonan-2-ylmethyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{2-azaspiro[4.4]nonan-2-ylmethyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-(2-azaspiro[4.4]non-2-ylmethyl)-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559557
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.16215095
• LogD (pH = 7.4): 1.548212
• Log P: 3.5082722
• 摩尔折射率: 91.9895 cm^3
• 极化性: 34.572968 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.9
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2