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

• ChemBase编号: 734283
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: C1(C2CC3(CC1CC(C2)C3)O)NC(=O)CCC1(NC(=O)CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1C2CC3CC1CC(C2)(C3)O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H31FN2O3/c25-19-3-1-15(2-4-19)11-23(8-6-21(29)27-23)7-5-20(28)26-22-17-9-16-10-18(22)14-24(30,12-16)13-17/h1-4,16-18,22,30H,5-14H2,(H,26,28)(H,27,29)
• InChIKey: IRZZJTHBFUXJFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.600344
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.840748
• LogD (pH = 7.4): 1.8407485
• Log P: 1.8407488
• 摩尔折射率: 110.7919 cm^3
• 极化性: 43.28339 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 1.37
• LOG S: -3.5
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6