2-(3-hydroxyadamantan-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 790908
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: C(C(NC(=O)CC12CC3(CC(C2)CC(C1)C3)O)c1cnccc1)(F)(F)F
• Canonical SMILES: O=C(CC12CC3CC(C1)CC(C2)(C3)O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)16(14-2-1-3-23-10-14)24-15(25)9-17-5-12-4-13(6-17)8-18(26,7-12)11-17/h1-3,10,12-13,16,26H,4-9,11H2,(H,24,25)
• InChIKey: KPEAWFGYIHXFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyadamantan-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-hydroxyadamantan-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(3-hydroxy-1-adamantyl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.4364605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8744876
• LogD (pH = 7.4): 1.931232
• Log P: 1.9356008
• 摩尔折射率: 88.9145 cm^3
• 极化性: 34.142963 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 2.04
• LOG S: -2.33
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5