1-[3-({[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}amino)propyl]pyrrolidin-2-one

• ChemBase编号: 602865
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNCCCN1C(=O)CCC1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCCCN1CCCC1=O)c(n2)N(C)C
• InChI: InChI=1S/C22H32N4O4/c1-25(2)22-15(14-23-9-7-11-26-10-6-8-19(26)27)12-16-17(24-22)13-18(28-3)21(30-5)20(16)29-4/h12-13,23H,6-11,14H2,1-5H3
• InChIKey: WBYUIWQVIINZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}amino)propyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-({[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}amino)propyl]pyrrolidin-2-one
• 别名: 1-[3-({[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}amino)propyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8271047
• LogD (pH = 7.4): -0.26155025
• Log P: 1.4512385
• 摩尔折射率: 117.41 cm^3
• 极化性: 46.04667 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.77
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6