2-(adamantan-1-yl)-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 441173
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)CC(C1)CNC(=O)CC12CC3CC(C1)CC(C2)C3)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H32N2O3/c1-25-3-2-22-13-17(7-19(22)24)12-21-18(23)11-20-8-14-4-15(9-20)6-16(5-14)10-20/h14-17H,2-13H2,1H3,(H,21,23)
• InChIKey: MBEKGMSVJZFFCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(1-adamantyl)-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.913772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81466246
• LogD (pH = 7.4): 0.8146633
• Log P: 0.8146633
• 摩尔折射率: 95.8947 cm^3
• 极化性: 37.772636 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.13
• LOG S: -3.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7