N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 733814
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCC1(c2cc(cc(c2)C)C)CCCC1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C23H30N2O2/c1-17-13-18(2)15-20(14-17)23(10-4-5-11-23)16-24-21(26)9-12-25-19(3)7-6-8-22(25)27/h6-8,13-15H,4-5,9-12,16H2,1-3H3,(H,24,26)
• InChIKey: DBFHKDDUSFBBNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.03982
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7827022
• LogD (pH = 7.4): 3.7827024
• Log P: 3.7827024
• 摩尔折射率: 111.9835 cm^3
• 极化性: 41.960728 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.24
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6