3-[1-(3,5-dimethyladamantan-1-yl)-N-methylformamido]-N-methylbutanamide

• ChemBase编号: 727807
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: C12(C(=O)N(C(CC(=O)NC)C)C)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)C12CC3CC(C2)(CC(C1)(C3)C)C)C)C
• InChI: InChI=1S/C19H32N2O2/c1-13(6-15(22)20-4)21(5)16(23)19-9-14-7-17(2,11-19)10-18(3,8-14)12-19/h13-14H,6-12H2,1-5H3,(H,20,22)
• InChIKey: KRKWSNYRQANBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethyladamantan-1-yl)-N-methylformamido]-N-methylbutanamide
• IUPAC传统名: 3-[1-(3,5-dimethyladamantan-1-yl)-N-methylformamido]-N-methylbutanamide
• 别名: N,3,5-trimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.214792
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1685107
• LogD (pH = 7.4): 2.1685836
• Log P: 2.1685846
• 摩尔折射率: 90.8758 cm^3
• 极化性: 35.953888 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.07
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4