(3R)-3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione; 2,3-dihydroxybutanedioic acid

• ChemBase编号: 160152
• 分子式: C17H22N2O8
• 平均质量: 382.36518
• 单一同位素质量: 382.13761567
• SMILES: N1C(=O)CC[C@@](C1=O)(c1ccc(cc1)N)CC.C(C(O)C(=O)O)(O)C(=O)O
• Canonical SMILES: OC(C(C(=O)O)O)C(=O)O.CC[C@@]1(CCC(=O)NC1=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H16N2O2.C4H6O6/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9;5-1(3(7)8)2(6)4(9)10/h3-6H,2,7-8,14H2,1H3,(H,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t13-;/m1./s1
• InChIKey: DQUXPVVSVXIQNE-BTQNPOSSSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione; 2,3-dihydroxybutanedioic acid
• IUPAC传统名: (.+-.)-tartaric acid; (R)-aminoglutethimide
• 别名: S-(-)-3-(4-Aminophenyl)-3-ethyl-2,6-piperidinedione L-Tartrate Salt; l-Aminoglutethimide L-tartrate; S-(-)-Aminoglutethimide D-Tartrate Salt

登记号

• CAS号: 57288-04-7
• PubChem SID: 162254287
• PubChem CID: 15179483

理论计算性质

• Acid pKa: 11.691995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2744231
• LogD (pH = 7.4): 1.2991968
• Log P: 1.2995443
• 摩尔折射率: 65.3543 cm^3
• 极化性: 24.911802 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• 外观: White Solid
• 熔点: 149-150°C

详细说明

Toronto Research Chemicals - A609820

An aromatase inhibitor. Also blocks adrenal steroidogenesis.

参考文献

• Santen, R.J. and Misbin, R.I.: Pharmacotherapy, 1, 95 (1981)
• Havlin, K.A. and Trump, D.L.: Cancer Threat. Res., 39, 83 (1988)