N-[1-(adamantan-1-yl)propyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 348372
• 分子式: C27H37FN2O2
• 平均质量: 440.5932832
• 单一同位素质量: 440.28390665
• SMILES: C12(C(NC(=O)CCC3(NC(=O)CC3)Cc3ccc(F)cc3)CC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCC(C12CC3CC(C2)CC(C1)C3)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H37FN2O2/c1-2-23(26-14-19-11-20(15-26)13-21(12-19)16-26)29-24(31)7-9-27(10-8-25(32)30-27)17-18-3-5-22(28)6-4-18/h3-6,19-21,23H,2,7-17H2,1H3,(H,29,31)(H,30,32)
• InChIKey: XPBQKOYXKADBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(adamantan-1-yl)propyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[1-(adamantan-1-yl)propyl]-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[1-(1-adamantyl)propyl]-3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.7304325
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3451395
• LogD (pH = 7.4): 4.3451405
• Log P: 4.3451405
• 摩尔折射率: 122.7869 cm^3
• 极化性: 48.15636 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: 4.91
• LOG S: -4.52
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7