(3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-7a-methyl-octahydro-1H-indene-1,5-dione

• ChemBase编号: 6152
• 分子式: C19H24O4
• 平均质量: 316.39146
• 单一同位素质量: 316.16745925
• SMILES: O=C1CC[C@@H]2[C@]1(C)CCC(=O)[C@H]2CCc1c(O)c(O)ccc1C
• Canonical SMILES: O=C1CC[C@]2([C@H]([C@@H]1CCc1c(C)ccc(c1O)O)CCC2=O)C
• InChI: InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1
• InChIKey: YUHVBHDSVLKFNI-NJSLBKSFSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-7a-methyl-octahydro-1H-indene-1,5-dione
• IUPAC传统名: DHSA
• 别名: 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione

登记号

• PubChem SID: 99445013; 160969577
• PubChem CID: 440483

理论计算性质

JChem

• Acid pKa: 9.435305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1480074
• LogD (pH = 7.4): 4.1440973
• Log P: 4.1480575
• 摩尔折射率: 88.1862 cm^3
• 极化性: 34.09317 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.17
• LOG S: -4.02
• 溶解度: 3.06e-02 g/l

详细说明

DrugBank - DB08542

Drug information: experimental