1-cyclopentyl-4-{[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 531184
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CC(C1)CNc1nc2c(cc(c(c2)OC)OC)c(c1)C)C1CCCC1
• Canonical SMILES: COc1cc2nc(NCC3CC(=O)N(C3)C3CCCC3)cc(c2cc1OC)C
• InChI: InChI=1S/C22H29N3O3/c1-14-8-21(24-18-11-20(28-3)19(27-2)10-17(14)18)23-12-15-9-22(26)25(13-15)16-6-4-5-7-16/h8,10-11,15-16H,4-7,9,12-13H2,1-3H3,(H,23,24)
• InChIKey: WTGLBMCZNANGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]methyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.3310314
• LogD (pH = 7.4): 2.6132102
• Log P: 2.8834116
• 摩尔折射率: 110.0622 cm^3
• 极化性: 43.03704 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 3.2
• LOG S: -4.73
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4