3-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 354268
• 分子式: C18H24N2O2S2
• 平均质量: 364.52536
• 单一同位素质量: 364.12792002
• SMILES: S1(=O)(=O)C=CC(C1)NCc1nc(C23CC4CC(C3)CC(C2)C4)sc1
• Canonical SMILES: O=S1(=O)C=CC(C1)NCc1csc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H24N2O2S2/c21-24(22)2-1-15(11-24)19-9-16-10-23-17(20-16)18-6-12-3-13(7-18)5-14(4-12)8-18/h1-2,10,12-15,19H,3-9,11H2
• InChIKey: CHHVCIVGRYBCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N-{[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl}-2,3-dihydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 14.860696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5643282
• LogD (pH = 7.4): 2.0814123
• Log P: 2.0942945
• 摩尔折射率: 94.6386 cm^3
• 极化性: 38.20594 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.5
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 4