(3R,4R)-3-[ethyl({[4-methoxy-3-(methoxymethyl)phenyl]methyl})amino]-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 491286
• 分子式: C16H25NO5S
• 平均质量: 343.4384
• 单一同位素质量: 343.14534391
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1cc(c(cc1)OC)COC)CC
• Canonical SMILES: COCc1cc(ccc1OC)CN([C@H]1CS(=O)(=O)C[C@@H]1O)CC
• InChI: InChI=1S/C16H25NO5S/c1-4-17(14-10-23(19,20)11-15(14)18)8-12-5-6-16(22-3)13(7-12)9-21-2/h5-7,14-15,18H,4,8-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: IEUGTFQBAWYPIQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-[ethyl({[4-methoxy-3-(methoxymethyl)phenyl]methyl})amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3R,4R)-3-[ethyl({[4-methoxy-3-(methoxymethyl)phenyl]methyl})amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3R*,4R*)-4-{ethyl[4-methoxy-3-(methoxymethyl)benzyl]amino}tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.712768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9169252
• LogD (pH = 7.4): 0.033029072
• Log P: 0.07934494
• 摩尔折射率: 88.6141 cm^3
• 极化性: 35.727036 Å^3
• 极化表面积: 76.07 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: 1
• Log P: 1.02
• LOG S: -1.57
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7