N-(5-hydroxyadamantan-2-yl)-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 344037
• 分子式: C25H34N2O3S
• 平均质量: 442.61406
• 单一同位素质量: 442.22901396
• SMILES: C1(C2CC3(CC1CC(C2)C3)O)NC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NC2C3CC4CC2CC(C3)(C4)O)CCC(=O)N1
• InChI: InChI=1S/C25H34N2O3S/c1-31-20-4-2-16(3-5-20)12-24(9-7-22(29)27-24)8-6-21(28)26-23-18-10-17-11-19(23)15-25(30,13-17)14-18/h2-5,17-19,23,30H,6-15H2,1H3,(H,26,28)(H,27,29)
• InChIKey: DNRCXNKXLZYRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-hydroxyadamantan-2-yl)-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-(5-hydroxyadamantan-2-yl)-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-(5-hydroxy-2-adamantyl)-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.093151
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3262632
• LogD (pH = 7.4): 2.326264
• Log P: 2.326264
• 摩尔折射率: 123.3344 cm^3
• 极化性: 48.482475 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.94
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6