methyl 2-{2-[(adamantan-1-yl)carbamoyl]acetamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 686288
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: C12(NC(=O)CC(=O)NC(C(=O)OC)CCSC)CC3CC(C2)CC(C1)C3
• Canonical SMILES: COC(=O)C(NC(=O)CC(=O)NC12CC3CC(C2)CC(C1)C3)CCSC
• InChI: InChI=1S/C19H30N2O4S/c1-25-18(24)15(3-4-26-2)20-16(22)8-17(23)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h12-15H,3-11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: QPGAUUUZRSZPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[(adamantan-1-yl)carbamoyl]acetamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-{2-[(adamantan-1-yl)carbamoyl]acetamido}-4-(methylsulfanyl)butanoate
• 别名: methyl 2-{[3-(1-adamantylamino)-3-oxopropanoyl]amino}-4-(methylthio)butanoate

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.251198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4378259
• LogD (pH = 7.4): 1.4378203
• Log P: 1.437826
• 摩尔折射率: 100.4787 cm^3
• 极化性: 39.82446 Å^3
• 极化表面积: 84.5 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.68
• 极化表面积: 84.5 Å^2