2-(3-hydroxyadamantan-1-yl)-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide

• ChemBase编号: 381666
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C1(=O)N(CC(C1)NC(=O)CC12CC3(CC(C2)CC(C1)C3)O)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C19H30N2O3/c1-2-3-21-11-15(5-17(21)23)20-16(22)10-18-6-13-4-14(7-18)9-19(24,8-13)12-18/h13-15,24H,2-12H2,1H3,(H,20,22)
• InChIKey: WWXXTJNZDOZTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyadamantan-1-yl)-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-(3-hydroxyadamantan-1-yl)-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide
• 别名: 2-(3-hydroxy-1-adamantyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.698994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5369141
• LogD (pH = 7.4): 0.5369148
• Log P: 0.5369149
• 摩尔折射率: 90.7119 cm^3
• 极化性: 35.864544 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.29
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5