(5S,7S)-7-{[4-(2,6-dichlorophenyl)(2,2,6,6-2H4)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol hydrochloride

• ChemBase编号: 177640
• 分子式: C24H30Cl3NO
• 平均质量: 454.8601
• 单一同位素质量: 453.13929763
• SMILES: c1ccc(c(c1Cl)C1CCN(CC1)C[C@H]1CCc2c([C@H](C1)O)cccc2C)Cl.Cl
• Canonical SMILES: O[C@H]1C[C@H](CCc2c1cccc2C)CN1CCC(CC1)c1c(Cl)cccc1Cl.Cl
• InChI: InChI=1S/C24H29Cl2NO.ClH/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26;/h2-7,17-18,23,28H,8-15H2,1H3;1H/t17-,23-;/m0./s1
• InChIKey: DCKUVQADDNMWEF-DQFHVVJASA-N

名称和登记号

名称

• IUPAC标准名: (5S,7S)-7-{[4-(2,6-dichlorophenyl)(2,2,6,6-^2H₄)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol hydrochloride
• IUPAC传统名: (5S,7S)-7-{[4-(2,6-dichlorophenyl)(2,2,6,6-^2H₄)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol hydrochloride
• 别名: (5S,7S)-7-[[4-(2,6-Dichlorophenyl)-1-(piperidinyl-d4)]methyl]-6,7,8,9-tetrahydro-1-methyl-5H-benzocyclohepten-5-ol Hydrochloride; (-)-cis-1-Methyl-7-[[4-(2,6-dichlorophenyl)(piperidin-1-yl-d4)]methyl]-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol Hydrochloride; SB 612111-d4 Hydrochloride

登记号

• PubChem SID: 164233550
• PubChem CID: 71752130

理论计算性质

• Acid pKa: 14.501679
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3336408
• LogD (pH = 7.4): 5.0702796
• Log P: 6.268998
• 摩尔折射率: 119.2202 cm^3
• 极化性: 46.200134 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - S154752

A labelled selective nociceptin/orphanin FQ receptor antagonist. A potentially useful adjunct to chronic pain therapy with opioids and can be used to treat conditions in which thermal hyperalgesia is a significant component of the pain response.

参考文献

• Rizzi, A. et al.: J. Pharmacol. Exp. Therap., 321, 968 (2007)
• Liao, Y. et al.: Eur. J. Pharmacol., 657, 84 (2007)
• Zaratin. P.F. et al.: J. Pharmacol. Exp. Therap., 308, 454 (2007)