1-methyl-3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 359210
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C22H29N3O2/c1-23-12-5-8-22(9-13-23)10-14-25(15-11-22)21(27)18-16-17-6-3-4-7-19(17)24(2)20(18)26/h3-4,6-7,16H,5,8-15H2,1-2H3
• InChIKey: DQHBWTNOSLACIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}quinolin-2-one
• 别名: 1-methyl-3-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)carbonyl]quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6566651
• LogD (pH = 7.4): -0.85363966
• Log P: 1.8139657
• 摩尔折射率: 108.3766 cm^3
• 极化性: 41.367153 Å^3
• 极化表面积: 43.86 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: 2.24
• LOG S: -3.79
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1