2-(adamantan-1-yl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide

• ChemBase编号: 467444
• 分子式: C17H29NO2S
• 平均质量: 311.48266
• 单一同位素质量: 311.19190017
• SMILES: C12(CC(=O)N[C@@H](CCSC)CO)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CSCC[C@H](NC(=O)CC12CC3CC(C2)CC(C1)C3)CO
• InChI: InChI=1S/C17H29NO2S/c1-21-3-2-15(11-19)18-16(20)10-17-7-12-4-13(8-17)6-14(5-12)9-17/h12-15,19H,2-11H2,1H3,(H,18,20)/t12?,13?,14?,15-,17?/m0/s1
• InChIKey: UAXDJRGKXGIKFV-RDVIWEACSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]acetamide
• 别名: 2-(1-adamantyl)-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.032126
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1070447
• LogD (pH = 7.4): 2.1070454
• Log P: 2.1070454
• 摩尔折射率: 87.4562 cm^3
• 极化性: 34.741657 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7