2-(adamantan-1-yl)-N-methyl-N-[2-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 564729
• 分子式: C20H34N2O2
• 平均质量: 334.49616
• 单一同位素质量: 334.26202834
• SMILES: C12(CC(=O)N(CC(N3CCOCC3)C)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N(CC(N1CCOCC1)C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H34N2O2/c1-15(22-3-5-24-6-4-22)14-21(2)19(23)13-20-10-16-7-17(11-20)9-18(8-16)12-20/h15-18H,3-14H2,1-2H3
• InChIKey: AEGXZBUKLLESLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-methyl-N-[2-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-methyl-N-[2-(morpholin-4-yl)propyl]acetamide
• 别名: 2-(1-adamantyl)-N-methyl-N-(2-morpholin-4-ylpropyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9856886
• LogD (pH = 7.4): 2.0974896
• Log P: 2.1695392
• 摩尔折射率: 96.0655 cm^3
• 极化性: 38.07622 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.5
• LOG S: -4.63
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5