2-methyl-8-[(6-methyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 613562
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(=O)cc([nH]c1ccc(c2)C)CN1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cc([nH]2)CN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C20H25N3O2/c1-14-3-4-17-16(9-14)18(24)10-15(21-17)12-23-7-5-20(6-8-23)11-19(25)22(2)13-20/h3-4,9-10H,5-8,11-13H2,1-2H3,(H,21,24)
• InChIKey: NEJLPGVZVMRYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(6-methyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[(6-methyl-4-oxo-1H-quinolin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 6-methyl-2-[(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.470714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62769616
• LogD (pH = 7.4): 1.1252007
• Log P: 1.7672353
• 摩尔折射率: 101.7106 cm^3
• 极化性: 37.526783 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.6
• LOG S: -4.75
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2