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

• ChemBase编号: 473264
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1c2c(ccc1OCC)cccc2)C
• Canonical SMILES: CCOc1ccc2c(c1CN([C@@H]1CS(=O)(=O)C[C@H]1O)C)cccc2
• InChI: InChI=1S/C18H23NO4S/c1-3-23-18-9-8-13-6-4-5-7-14(13)15(18)10-19(2)16-11-24(21,22)12-17(16)20/h4-9,16-17,20H,3,10-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: NDQGJWLFCVPTKH-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43749723
• LogD (pH = 7.4): 1.1680658
• Log P: 1.193045
• 摩尔折射率: 93.4972 cm^3
• 极化性: 38.821926 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.52
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5