(2R,2'R,10'R,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-6',8'-diene-5,5'-dione

• ChemBase编号: 179690
• 分子式: C22H28O3
• 平均质量: 340.45592
• 单一同位素质量: 340.20384476
• SMILES: [C@@]12(C(=CC(=O)CC2)C=C[C@@H]2C1CC[C@@]1([C@@]3(OC(=O)CC3)CCC21)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)C=C[C@@H]1C2CC[C@]2(C1CC[C@]12CCC(=O)O1)C)C
• InChI: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17?,18?,20+,21+,22-/m1/s1
• InChIKey: UJVLDDZCTMKXJK-KUGJOEFMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,2'R,10'R,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-6',8'-diene-5,5'-dione
• IUPAC传统名: (2R,2'R,10'R,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-6',8'-diene-5,5'-dione
• 别名: Contaren; Luvion; Phanurane; Spiroletan; Canrenone

登记号

• CAS号: 976-71-6
• PubChem SID: 164235600
• PubChem CID: 16401118

理论计算性质

• 极化性: 37.95804 Å^3
• Acid pKa: 19.93863
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5953987
• LogD (pH = 7.4): 3.5953987
• Log P: 3.5953987
• 摩尔折射率: 97.4828 cm^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Aldosterone antagonist

产品相关信息

• 应用领域: Diuretic

参考文献

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• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 812