6-(2-acetylphenyl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 693745
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(c2c(C(=O)C)cccc2)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)c1ccccc1C(=O)C)C
• InChI: InChI=1S/C23H29N3O2/c1-16(2)14-26-11-10-18(15-26)12-25-23(28)19-8-9-22(24-13-19)21-7-5-4-6-20(21)17(3)27/h4-9,13,16,18H,10-12,14-15H2,1-3H3,(H,25,28)
• InChIKey: LWQYSMSNAGGCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-acetylphenyl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(2-acetylphenyl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-(2-acetylphenyl)-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.887823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6977172
• LogD (pH = 7.4): 0.31301397
• Log P: 2.749311
• 摩尔折射率: 112.3567 cm^3
• 极化性: 44.349403 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.34
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7