6-(4-methoxy-3,5-dimethylphenyl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 770495
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(c2cc(c(c(c2)C)OC)C)cc1
• Canonical SMILES: COc1c(C)cc(cc1C)c1ccc(cn1)C(=O)NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C24H33N3O2/c1-16(2)14-27-9-8-19(15-27)12-26-24(28)20-6-7-22(25-13-20)21-10-17(3)23(29-5)18(4)11-21/h6-7,10-11,13,16,19H,8-9,12,14-15H2,1-5H3,(H,26,28)
• InChIKey: YVABLPQJBHIYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxy-3,5-dimethylphenyl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(4-methoxy-3,5-dimethylphenyl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-6-(4-methoxy-3,5-dimethylphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.987405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6119782
• LogD (pH = 7.4): 1.6203532
• Log P: 4.060835
• 摩尔折射率: 118.4995 cm^3
• 极化性: 46.65995 Å^3
• 极化表面积: 54.46 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: 4.37
• LOG S: -5.82
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7