N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(3-hydroxyadamantan-1-yl)acetamide

• ChemBase编号: 645416
• 分子式: C20H29NO3S
• 平均质量: 363.51416
• 单一同位素质量: 363.18681479
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)CC(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C20H29NO3S/c22-11-17(3-14-1-2-25-12-14)10-21-18(23)9-19-5-15-4-16(6-19)8-20(24,7-15)13-19/h1-2,12,15-17,22,24H,3-11,13H2,(H,21,23)
• InChIKey: JEFPGDXZXRXLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• 别名: 2-(3-hydroxy-1-adamantyl)-N-[3-hydroxy-2-(3-thienylmethyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.262585
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6219317
• LogD (pH = 7.4): 1.6219326
• Log P: 1.6219327
• 摩尔折射率: 98.7144 cm^3
• 极化性: 38.72079 Å^3
• 极化表面积: 69.56 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: 3
• Log P: 1.94
• LOG S: -3.51
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7