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

• ChemBase编号: 588394
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nc3c(OC)cccc3cc1)CC2)N(C)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C20H25N5O2/c1-24(2)19-22-18(26)20(23-19)9-11-25(12-10-20)13-15-8-7-14-5-4-6-16(27-3)17(14)21-15/h4-8H,9-13H2,1-3H3,(H,22,23,26)
• InChIKey: LMTCFVKBECTTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[(8-methoxyquinolin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[(8-methoxyquinolin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(8-methoxyquinolin-2-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026811
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1459371
• LogD (pH = 7.4): 0.83140814
• Log P: 1.2200749
• 摩尔折射率: 103.2604 cm^3
• 极化性: 41.017086 Å^3
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.71
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 4