2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide; methanesulfonic acid

• ChemBase编号: 133633
• 分子式: C20H30Cl2N2O4S
• 平均质量: 465.4342
• 单一同位素质量: 464.13033381
• SMILES: CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(c(c1)Cl)Cl.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.O=C(N([C@@H]1CCCC[C@H]1N1CCCC1)C)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H26Cl2N2O.CH4O3S/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23;1-5(2,3)4/h8-9,12,17-18H,2-7,10-11,13H2,1H3;1H3,(H,2,3,4)/t17-,18-;/m1./s1
• InChIKey: OJPHNZCUXUUVKU-JAXOOIEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide; methanesulfonic acid
• IUPAC传统名: 2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide; methanesulfonic acid
• 别名: trans-(±)-3,4-Dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]benzeneacetamide methanesulfonate salt; U-50488H; (±)-trans-U-50488 methanesulfonate salt

登记号

• MDL号: MFCD00133867
• PubChem SID: 162227910; 24278070
• PubChem CID: 135349

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8841541
• LogD (pH = 7.4): 2.0654433
• Log P: 4.2984037
• 摩尔折射率: 100.2343 cm^3
• 极化性: 39.308075 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... OPRK1(4986)

详细说明

Sigma Aldrich - D8040

Biochem/physiol Actions
Selective κ-opioid receptor agonist.