N-(6-hydroxy-6-methylheptan-2-yl)-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 383433
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NC(CCCC(O)(C)C)C)CCC1=O
• Canonical SMILES: CC(NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C)CCCC(O)(C)C
• InChI: InChI=1S/C23H36N2O3/c1-17-7-9-19(10-8-17)16-23(15-12-21(27)25-23)14-11-20(26)24-18(2)6-5-13-22(3,4)28/h7-10,18,28H,5-6,11-16H2,1-4H3,(H,24,26)(H,25,27)
• InChIKey: BGCUKHGUWTZRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-hydroxy-6-methylheptan-2-yl)-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-(6-hydroxy-6-methylheptan-2-yl)-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-(5-hydroxy-1,5-dimethylhexyl)-3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.565973
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7963884
• LogD (pH = 7.4): 2.7963886
• Log P: 2.7963886
• 摩尔折射率: 112.3635 cm^3
• 极化性: 43.86339 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.61
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 10