N,3,5-trimethyl-N-(2-methylprop-2-en-1-yl)adamantane-1-carboxamide

• ChemBase编号: 385759
• 分子式: C18H29NO
• 平均质量: 275.42896
• 单一同位素质量: 275.22491455
• SMILES: C12(C(=O)N(CC(=C)C)C)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: CC(=C)CN(C(=O)C12CC3CC(C2)(CC(C1)(C3)C)C)C
• InChI: InChI=1S/C18H29NO/c1-13(2)9-19(5)15(20)18-8-14-6-16(3,11-18)10-17(4,7-14)12-18/h14H,1,6-12H2,2-5H3
• InChIKey: MWCLFOXOEKGJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-(2-methylprop-2-en-1-yl)adamantane-1-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-(2-methylprop-2-en-1-yl)adamantane-1-carboxamide
• 别名: N,3,5-trimethyl-N-(2-methylprop-2-en-1-yl)adamantane-1-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5947454
• LogD (pH = 7.4): 3.5948894
• Log P: 3.594891
• 摩尔折射率: 82.3988 cm^3
• 极化性: 32.673046 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.68
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3