(3S,4S)-3-hydroxy-4-[({4-methoxy-3-[(4-methylphenyl)methoxy]phenyl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 491798
• 分子式: C20H25NO5S
• 平均质量: 391.4812
• 单一同位素质量: 391.14534391
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NCc1cc(OCc2ccc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccc(cc1)C)CN[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C20H25NO5S/c1-14-3-5-15(6-4-14)11-26-20-9-16(7-8-19(20)25-2)10-21-17-12-27(23,24)13-18(17)22/h3-9,17-18,21-22H,10-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: UXOKTEAMMBRGAZ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[({4-methoxy-3-[(4-methylphenyl)methoxy]phenyl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[({4-methoxy-3-[(4-methylphenyl)methoxy]phenyl}methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-({4-methoxy-3-[(4-methylbenzyl)oxy]benzyl}amino)tetrahydro-3-thiopheneol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.720262
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.36298856
• LogD (pH = 7.4): 1.2319925
• Log P: 1.5439355
• 摩尔折射率: 103.1207 cm^3
• 极化性: 41.524742 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.85
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7