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

• ChemBase编号: 416659
• 分子式: C19H22FNO5S
• 平均质量: 395.4450832
• 单一同位素质量: 395.12027203
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NCc1cc(c(OCc2cc(F)ccc2)cc1)OC
• Canonical SMILES: COc1cc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)ccc1OCc1cccc(c1)F
• InChI: InChI=1S/C19H22FNO5S/c1-25-19-8-13(9-21-16-11-27(23,24)12-17(16)22)5-6-18(19)26-10-14-3-2-4-15(20)7-14/h2-8,16-17,21-22H,9-12H2,1H3/t16-,17-/m1/s1
• InChIKey: KQUHPAPWOCDDNU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-[({4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-[({4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-({4-[(3-fluorobenzyl)oxy]-3-methoxybenzyl}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): -0.7333663
• LogD (pH = 7.4): 0.86145866
• Log P: 1.1732161
• 摩尔折射率: 98.2959 cm^3
• 极化性: 39.471767 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: 1.76
• LOG S: -2.58
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7