(3S,4S)-3-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}(methyl)amino)-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 851595
• 分子式: C19H28N2O3S2
• 平均质量: 396.56722
• 单一同位素质量: 396.15413477
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1nc(C23CC4CC(C3)CC(C2)C4)sc1)C
• Canonical SMILES: CN([C@@H]1CS(=O)(=O)C[C@H]1O)Cc1csc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H28N2O3S2/c1-21(16-10-26(23,24)11-17(16)22)8-15-9-25-18(20-15)19-5-12-2-13(6-19)4-14(3-12)7-19/h9,12-14,16-17,22H,2-8,10-11H2,1H3/t12?,13?,14?,16-,17-,19?/m1/s1
• InChIKey: GAZSDROHMZXPSC-CXPBIMNFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}(methyl)amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-({[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}(methyl)amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[{[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl}(methyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.71323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4034241
• LogD (pH = 7.4): 1.4699649
• Log P: 1.4708829
• 摩尔折射率: 100.7067 cm^3
• 极化性: 40.93475 Å^3
• 极化表面积: 70.5 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.12
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4