2-(dimethylamino)-8-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 749431
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCC2(N=C(NC2=O)N(C)C)CC1
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C20H25N5O2/c1-23(2)19-21-18(27)20(22-19)8-10-25(11-9-20)13-15-12-14-6-4-5-7-16(14)24(3)17(15)26/h4-7,12H,8-11,13H2,1-3H3,(H,21,22,27)
• InChIKey: KYJTYIVDRMVCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 3-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.026822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6512384
• LogD (pH = 7.4): -0.64030015
• Log P: 0.5087113
• 摩尔折射率: 105.0511 cm^3
• 极化性: 39.55308 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.25
• 极化表面积: 69.94 Å^2
• 可自由旋转的化学键: 3