1-(7-methoxy-4-methylquinolin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 760287
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1nc3c(c(c1)C)ccc(c3)OC)CC2
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H24N4O2/c1-15-13-21(24-20-14-16(29-2)7-8-17(15)20)27-11-9-23(10-12-27)22(28)25-18-5-3-4-6-19(18)26-23/h3-8,13-14,26H,9-12H2,1-2H3,(H,25,28)
• InChIKey: PONNYQKNKUJBIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinolin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(7-methoxy-4-methylquinolin-2-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(7-methoxy-4-methyl-2-quinolinyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2957356
• LogD (pH = 7.4): 3.4996343
• Log P: 3.6389992
• 摩尔折射率: 116.2843 cm^3
• 极化性: 43.884075 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.26
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 2