N'-(2-fluoro-5-methylphenyl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}butanediamide

• ChemBase编号: 705121
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: c1(NC(=O)CCC(=O)NCC2CN(CC2)CCOC)c(ccc(c1)C)F
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C19H28FN3O3/c1-14-3-4-16(20)17(11-14)22-19(25)6-5-18(24)21-12-15-7-8-23(13-15)9-10-26-2/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: BDNQBTPVIVKVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}succinamide

理论计算性质

JChem

• Acid pKa: 11.95884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0260582
• LogD (pH = 7.4): -0.4076971
• Log P: 1.1460952
• 摩尔折射率: 100.4036 cm^3
• 极化性: 37.78313 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9