(2R,2'S,10'R,11'S,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-1'(17'),6'-diene-9'-carbonitrile

• ChemBase编号: 165067
• 分子式: C23H27NO3
• 平均质量: 365.46538
• 单一同位素质量: 365.19909373
• SMILES: C1CC(=O)C=C2[C@]1(C1=CC[C@]3([C@H]([C@@H]1C(C2)C#N)CC[C@@]13OC(=O)CC1)C)C
• Canonical SMILES: N#CC1CC2=CC(=O)CC[C@@]2(C2=CC[C@]3([C@H]([C@H]12)CC[C@]13CCC(=O)O1)C)C
• InChI: InChI=1S/C23H27NO3/c1-21-7-3-16(25)12-15(21)11-14(13-24)20-17(21)4-8-22(2)18(20)5-9-23(22)10-6-19(26)27-23/h4,12,14,18,20H,3,5-11H2,1-2H3/t14?,18-,20+,21-,22-,23+/m0/s1
• InChIKey: WNGVOIAMSWIYGK-SZWUIVRNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,2'S,10'R,11'S,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),6'-diene-9'-carbonitrile
• IUPAC传统名: (2R,2'S,10'R,11'S,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),6'-diene-9'-carbonitrile
• 别名: (17α)-7-Cyano-17-hydroxy-3-oxo-pregna-4,9(11)-diene-21-carboxylic acid γ-Lactone

登记号

• CAS号: 1197900-95-0
• PubChem SID: 162259200
• PubChem CID: 71315024

理论计算性质

• Acid pKa: 16.181261
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8324342
• LogD (pH = 7.4): 2.8324342
• Log P: 2.8324342
• 摩尔折射率: 102.4354 cm^3
• 极化性: 39.646812 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Toluene
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - C956160

Used in the preparation of 17-spirosteroids as aldosterone receptor antagonists.