1,4-dimethyl 2-{[(adamantan-1-yl)carbamothioyl]amino}butanedioate

• ChemBase编号: 277560
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: C(=S)(NC(CC(=O)OC)C(=O)OC)NC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: COC(=O)C(CC(=O)OC)NC(=S)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H26N2O4S/c1-22-14(20)6-13(15(21)23-2)18-16(24)19-17-7-10-3-11(8-17)5-12(4-10)9-17/h10-13H,3-9H2,1-2H3,(H2,18,19,24)
• InChIKey: ZVRKHAPKRSUHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-{[(adamantan-1-yl)carbamothioyl]amino}butanedioate
• IUPAC传统名: 1,4-dimethyl 2-{[(adamantan-1-yl)carbamothioyl]amino}butanedioate
• 别名: 1,4-dimethyl 2-{[(adamantan-1-yl)carbamothioyl]amino}butanedioate

登记号

• MDL号: MFCD19982387
• PubChem SID: 164333470
• PubChem CID: 54594667

理论计算性质

• Acid pKa: 12.792507
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7615175
• LogD (pH = 7.4): 1.7615159
• Log P: 1.761518
• 摩尔折射率: 92.6958 cm^3
• 极化性: 37.121708 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 117 - 119°C
• 疏水性(logP): 2.503

产品相关信息

• 纯度: 95%