(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(oxan-2-yloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene

• ChemBase编号: 177075
• 分子式: C25H38N2O2
• 平均质量: 398.58142
• 单一同位素质量: 398.29332847
• SMILES: C1[C@]2([C@H](Cc3c1cn[nH]3)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC1CCCCO1)C)C
• Canonical SMILES: C[C@@]12CC[C@H]3[C@H]([C@@H]2CC[C@@H]1OC1CCCCO1)CC[C@@H]1[C@]3(C)Cc2cn[nH]c2C1
• InChI: InChI=1S/C25H38N2O2/c1-24-11-10-20-18(19(24)8-9-22(24)29-23-5-3-4-12-28-23)7-6-17-13-21-16(15-26-27-21)14-25(17,20)2/h15,17-20,22-23H,3-14H2,1-2H3,(H,26,27)/t17-,18-,19-,20-,22-,23?,24-,25-/m0/s1
• InChIKey: AGJAMJZFPDQSEW-KOTDIDPQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(oxan-2-yloxy)-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5-diene
• IUPAC传统名: (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(oxan-2-yloxy)-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5-diene
• 别名: (5α,17β)-17-[(Tetrahydro-2H-pyran-2-yl)oxy]-2'H-androst-2-eno[3,2-c]pyrazole; Prostanozol

登记号

• CAS号: 1186001-41-1
• PubChem SID: 164232985
• PubChem CID: 56842253

理论计算性质

• Acid pKa: 15.504109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9601727
• LogD (pH = 7.4): 4.9605303
• Log P: 4.9605346
• 摩尔折射率: 115.3995 cm^3
• 极化性: 45.233086 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 196-216°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - P838700

An anabolic steroid. Mixed-model QSAR at the human mineralocorticoid receptor: predicting binding mode and affinity of anabolic steroids.

参考文献

• Lill, M., et al.: J. Med. Chem., 47, 6174 (2004)
• Bledsoe, R., et al.: J. Biol. Chem., 280, 31283 (2004)
• Friedel, A., et al.: Toxicol. Lett., 164, 16 (2004)