2-[(10S,11S,14R,15S)-14-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7)-dien-14-yl]acetonitrile

• ChemBase编号: 171056
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: C1C(=O)CC2=C(C1)C1=CC[C@]3([C@H]([C@@H]1CC2)CC[C@@]3(O)CC#N)C
• Canonical SMILES: N#CC[C@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=C1CCC(=O)C2
• InChI: InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h6,17-18,23H,2-5,7-10,12H2,1H3/t17-,18+,19+,20-/m1/s1
• InChIKey: WUQMVSOZWZOUJR-FUMNGEBKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(10S,11S,14R,15S)-14-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),2(7)-dien-14-yl]acetonitrile
• IUPAC传统名: 2-[(10S,11S,14R,15S)-14-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),2(7)-dien-14-yl]acetonitrile
• 别名: (17α)-17-Hydroxy-3-oxo-19-norpregna-5(10),9(11)-diene-21-nitrile

登记号

• CAS号: 106111-42-6
• PubChem SID: 164226966
• PubChem CID: 15158996

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 13.77011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9531074
• LogD (pH = 7.4): 1.9531071
• Log P: 1.9531074
• 摩尔折射率: 90.2143 cm^3
• 极化性: 34.700165 Å^3
• 极化表面积: 61.09 Å^2
• 可自由旋转的化学键: 1

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-white Solid

安全信息

• 保存条件: -20°C Freezer, Under inert atmosphere

详细说明

Toronto Research Chemicals - H949010

Nortestosterone derivative.