3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1-phenylcyclopentyl)methyl]propanamide

• ChemBase编号: 846965
• 分子式: C27H34N2O2
• 平均质量: 418.57106
• 单一同位素质量: 418.26202834
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NCC2(c3ccccc3)CCCC2)CCC1=O
• Canonical SMILES: O=C(NCC1(CCCC1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H34N2O2/c1-21-9-11-22(12-10-21)19-27(18-14-25(31)29-27)17-13-24(30)28-20-26(15-5-6-16-26)23-7-3-2-4-8-23/h2-4,7-12H,5-6,13-20H2,1H3,(H,28,30)(H,29,31)
• InChIKey: JVCAAADFVCKOSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501464
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.532392
• LogD (pH = 7.4): 4.5323925
• Log P: 4.5323925
• 摩尔折射率: 124.1215 cm^3
• 极化性: 48.441143 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 4.8
• LOG S: -4.53
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8