2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 654398
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-22-9-7-20(8-10-22)14-24(12-11-23(20)2)19(26)17-13-18(25)15-5-3-4-6-16(15)21-17/h3-6,13H,7-12,14H2,1-2H3,(H,21,25)
• InChIKey: LXBYSCVXHSBHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1H-quinolin-4-one
• 别名: 2-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.586238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9508178
• LogD (pH = 7.4): 0.029559663
• Log P: 0.38287196
• 摩尔折射率: 105.3304 cm^3
• 极化性: 39.130566 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.87
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 1