6-chloro-2-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 320234
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c12c(=O)cc([nH]c1ccc(c2)Cl)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1cc(=O)c2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C17H22ClN3O2/c1-20(2)10-17(23)5-6-21(11-17)9-13-8-16(22)14-7-12(18)3-4-15(14)19-13/h3-4,7-8,23H,5-6,9-11H2,1-2H3,(H,19,22)
• InChIKey: VWGWSIPGYKLBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 6-chloro-2-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-1H-quinolin-4-one
• 别名: 6-chloro-2-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}methyl)-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.130892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1712596
• LogD (pH = 7.4): 0.20283884
• Log P: 1.3756713
• 摩尔折射率: 95.6807 cm^3
• 极化性: 35.614784 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.65
• LOG S: -3.76
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4