2-(adamantan-1-yl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 727124
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: C(=O)(N(C(c1cnccc1)C)C)CC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(N(C(c1cccnc1)C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N2O/c1-14(18-4-3-5-21-13-18)22(2)19(23)12-20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,13-17H,6-12H2,1-2H3
• InChIKey: RKJJUNXAYYKDRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-methyl-N-(1-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8073237
• LogD (pH = 7.4): 2.8752384
• Log P: 2.876196
• 摩尔折射率: 91.4276 cm^3
• 极化性: 36.075817 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 3.06
• LOG S: -2.79
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4