(1R,2R)-2-[4-isocyano-3-(trifluoromethyl)phenyl]cyclohexan-1-ol

• ChemBase编号: 176425
• 分子式: C14H14F3NO
• 平均质量: 269.2622696
• 单一同位素质量: 269.10274873
• SMILES: c1(c(ccc(c1)[C@@H]1[C@@H](CCCC1)O)[N+]#[C-])C(F)(F)F
• Canonical SMILES: [C-]#[N+]c1ccc(cc1C(F)(F)F)[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C14H14F3NO/c1-18-12-7-6-9(8-11(12)14(15,16)17)10-4-2-3-5-13(10)19/h6-8,10,13,19H,2-5H2/t10-,13-/m1/s1
• InChIKey: KVUVGIUKPBFXPZ-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-[4-isocyano-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
• IUPAC传统名: (1R,2R)-2-[4-isocyano-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
• 别名: rel-(-)-4-[(1R,2R)-2-Hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile; PF-998425

登记号

• CAS号: 1076225-27-8
• PubChem SID: 164232335
• PubChem CID: 71751555

理论计算性质

• Acid pKa: 14.707231
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.3836224
• LogD (pH = 7.4): 1.3836224
• Log P: 1.3836224
• 摩尔折射率: 73.6972 cm^3
• 极化性: 24.444391 Å^3
• 极化表面积: 24.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P294060

PF-998425 is a novel, nonsteroidal androgen receptor antagonist for sebum control and treatment of androgenetic alopecia.

参考文献

• Koch, H., et al.: Drugs Today, 20, 561 (1984)
• Bernard, E., et al.: J. Pharm. Sci., 86, 573 (1984)
• Singh, S., et al.: Curr. Med. Chem., 2000, 7, 211 (1984)
• Hu, L., et al.: Bioorg. Med. Chem. Lett., 2007, 17, 5693 (1984)