1-cyclopentyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 598351
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CC(C1)C(=O)NCCOc1c2nc(ccc2ccc1)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C22H27N3O3/c1-15-9-10-16-5-4-8-19(21(16)24-15)28-12-11-23-22(27)17-13-20(26)25(14-17)18-6-2-3-7-18/h4-5,8-10,17-18H,2-3,6-7,11-14H2,1H3,(H,23,27)
• InChIKey: SBNVXLXJNNGHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.539594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7233264
• LogD (pH = 7.4): 1.7271792
• Log P: 1.7272285
• 摩尔折射率: 105.4376 cm^3
• 极化性: 42.44229 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.48
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6