N'-(adamantan-1-yl)-N-[2-(dimethylamino)ethyl]-N-methylpropanediamide

• ChemBase编号: 487106
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: C12(NC(=O)CC(=O)N(CCN(C)C)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CN(CCN(C(=O)CC(=O)NC12CC3CC(C2)CC(C1)C3)C)C
• InChI: InChI=1S/C18H31N3O2/c1-20(2)4-5-21(3)17(23)9-16(22)19-18-10-13-6-14(11-18)8-15(7-13)12-18/h13-15H,4-12H2,1-3H3,(H,19,22)
• InChIKey: CRQHSDXQUBNOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(adamantan-1-yl)-N-[2-(dimethylamino)ethyl]-N-methylpropanediamide
• IUPAC传统名: N'-(adamantan-1-yl)-N-[2-(dimethylamino)ethyl]-N-methylpropanediamide
• 别名: N'-1-adamantyl-N-[2-(dimethylamino)ethyl]-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 12.652408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0189896
• LogD (pH = 7.4): -0.26375064
• Log P: 0.8360766
• 摩尔折射率: 90.9582 cm^3
• 极化性: 35.6418 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.21
• LOG S: -3.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6