(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid

• ChemBase编号: 6097
• 分子式: C19H18O5S
• 平均质量: 358.40822
• 单一同位素质量: 358.08749468
• SMILES: O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(=C1)c1cccc(c1)Sc1ccccc1
• Canonical SMILES: O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)Sc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1
• InChIKey: QMNMNSINKIFYBV-LMMKCTJWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid
• IUPAC传统名: (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid
• 别名: (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID

登记号

• PubChem SID: 160969522; 99444956
• PubChem CID: 16058682

理论计算性质

JChem

• Acid pKa: 3.2899587
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.085430756
• LogD (pH = 7.4): -1.32126
• Log P: 2.106949
• 摩尔折射率: 96.257 cm^3
• 极化性: 37.329323 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.8
• LOG S: -3.6
• 溶解度: 8.93e-02 g/l

详细说明

DrugBank - DB08485

Drug information: experimental