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

• ChemBase编号: 690466
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: C12(CC(=O)N(CCCCN3CCOCC3)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N(CCCCN1CCOCC1)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H36N2O2/c1-22(4-2-3-5-23-6-8-25-9-7-23)20(24)16-21-13-17-10-18(14-21)12-19(11-17)15-21/h17-19H,2-16H2,1H3
• InChIKey: FYKJOPGQKCZSPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5051368
• LogD (pH = 7.4): 2.063949
• Log P: 2.3302865
• 摩尔折射率: 101.1567 cm^3
• 极化性: 39.91824 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7