3-fluoro-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 551733
• 分子式: C29H33FN4O2
• 平均质量: 488.5963232
• 单一同位素质量: 488.25875454
• SMILES: c1(c(CN(C(=O)c2cc(F)ccc2)CCCN2C(=O)CCC2)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N(Cc1cc2cc(C)ccc2nc1N1CCCC1)CCCN1CCCC1=O
• InChI: InChI=1S/C29H33FN4O2/c1-21-10-11-26-23(17-21)18-24(28(31-26)33-12-2-3-13-33)20-34(16-6-15-32-14-5-9-27(32)35)29(36)22-7-4-8-25(30)19-22/h4,7-8,10-11,17-19H,2-3,5-6,9,12-16,20H2,1H3
• InChIKey: YNNNUSXXZAQJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 3-fluoro-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 3-fluoro-N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0815496
• LogD (pH = 7.4): 4.4428988
• Log P: 4.4502897
• 摩尔折射率: 141.0554 cm^3
• 极化性: 53.758247 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 5.34
• LOG S: -5.92
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8