N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase编号: 389771
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: N1C(Cc2cscc2)(CCC(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)CCC1=O
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCC1(CCC(=O)N1)Cc1cscc1)C
• InChI: InChI=1S/C24H27N3O3S/c1-27(15-18-5-6-20(30-2)23-19(18)4-3-12-25-23)22(29)8-11-24(10-7-21(28)26-24)14-17-9-13-31-16-17/h3-6,9,12-13,16H,7-8,10-11,14-15H2,1-2H3,(H,26,28)
• InChIKey: ZRYXIJXARBWPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.109002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5655904
• LogD (pH = 7.4): 2.5660205
• Log P: 2.566026
• 摩尔折射率: 120.4428 cm^3
• 极化性: 47.80457 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.09
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7