4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 431392
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C21H28N4O2/c1-15-4-5-18-16(12-15)17(13-19(26)22-18)20(27)25-11-10-24(3)21(14-25)6-8-23(2)9-7-21/h4-5,12-13H,6-11,14H2,1-3H3,(H,22,26)
• InChIKey: KOHLBEVWTRFFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-6-methyl-1H-quinolin-2-one
• 别名: 4-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8759627
• LogD (pH = 7.4): -0.5776003
• Log P: 1.0397549
• 摩尔折射率: 109.326 cm^3
• 极化性: 40.969078 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: 1.67
• LOG S: -3.31
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 1