N,3,5-trimethyl-N-[1-(pyridin-2-yl)ethyl]adamantane-1-carboxamide

• ChemBase编号: 388333
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: C12(C(=O)N(C(c3ncccc3)C)C)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: CN(C(=O)C12CC3CC(C2)(CC(C1)(C3)C)C)C(c1ccccn1)C
• InChI: InChI=1S/C21H30N2O/c1-15(17-7-5-6-8-22-17)23(4)18(24)21-11-16-9-19(2,13-21)12-20(3,10-16)14-21/h5-8,15-16H,9-14H2,1-4H3
• InChIKey: VNKWTQGGYKYBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[1-(pyridin-2-yl)ethyl]adamantane-1-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[1-(pyridin-2-yl)ethyl]adamantane-1-carboxamide
• 别名: N,3,5-trimethyl-N-(1-pyridin-2-ylethyl)adamantane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7627163
• LogD (pH = 7.4): 3.7771297
• Log P: 3.7773168
• 摩尔折射率: 95.3815 cm^3
• 极化性: 37.92079 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.25
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3