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

• ChemBase编号: 616836
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(c(c(OC)ccc1)OC)c1ncc(C(=O)NCC2CN(CC(C)C)CC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1ccc(cn1)C(=O)NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C23H31N3O3/c1-16(2)14-26-11-10-17(15-26)12-25-23(27)18-8-9-20(24-13-18)19-6-5-7-21(28-3)22(19)29-4/h5-9,13,16-17H,10-12,14-15H2,1-4H3,(H,25,27)
• InChIKey: KYAJUTRNVCOCSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8591385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57043606
• LogD (pH = 7.4): 0.44130847
• Log P: 2.876321
• 摩尔折射率: 114.8803 cm^3
• 极化性: 45.63461 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.63
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8