3-{2,7-diazaspiro[4.5]decane-2-carbonyl}-1,6-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 377430
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N1CC2(CC1)CNCCC2
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C20H25N3O2/c1-14-4-5-17-15(10-14)18(24)16(11-22(17)2)19(25)23-9-7-20(13-23)6-3-8-21-12-20/h4-5,10-11,21H,3,6-9,12-13H2,1-2H3
• InChIKey: UKRHPIIGWJJBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,7-diazaspiro[4.5]decane-2-carbonyl}-1,6-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-{2,7-diazaspiro[4.5]decane-2-carbonyl}-1,6-dimethylquinolin-4-one
• 别名: 3-(2,7-diazaspiro[4.5]dec-2-ylcarbonyl)-1,6-dimethylquinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5282482
• LogD (pH = 7.4): -0.83940166
• Log P: 1.6916707
• 摩尔折射率: 99.4715 cm^3
• 极化性: 37.524784 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.16
• LOG S: -2.67
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 1