(1S,2S,10S,13R,14S,16S,18S)-7-acetyl-2,18-dimethyl-17-oxo-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-16-yl acetate

• ChemBase编号: 159021
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: C1[C@]2([C@H](Cc3c1cnn3C(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H](C2=O)OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1c(C2)n(nc1)C(=O)C
• InChI: InChI=1S/C24H32N2O4/c1-13(27)26-20-9-16-5-6-17-18(24(16,4)11-15(20)12-25-26)7-8-23(3)19(17)10-21(22(23)29)30-14(2)28/h12,16-19,21H,5-11H2,1-4H3/t16-,17+,18-,19-,21-,23-,24-/m0/s1
• InChIKey: LSPCHWKPLDHBDG-MLXYNWNKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,10S,13R,14S,16S,18S)-7-acetyl-2,18-dimethyl-17-oxo-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5-dien-16-yl acetate
• IUPAC传统名: (1S,2S,10S,13R,14S,16S,18S)-7-acetyl-2,18-dimethyl-17-oxo-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5-dien-16-yl acetate
• 别名: (5α,16β)-N-Acetyl-16-acetyloxy-2'H-androst-2-eno[3,2-c]pyrazol-17-one

登记号

• PubChem SID: 162253156
• PubChem CID: 71312774

理论计算性质

• Acid pKa: 17.31783
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8702369
• LogD (pH = 7.4): 2.8702374
• Log P: 2.8702374
• 摩尔折射率: 111.7065 cm^3
• 极化性: 43.657898 Å^3
• 极化表面积: 78.26 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; Dichloromethane; Ethyl Acetate
• 外观: White Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A166660

Intermediate in the synthesis of a Stanozolol (S684500) metabolite.