2,3-bis(2H3)methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulfamoylbenzamide

• ChemBase编号: 179484
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: c1(c(c(cc(c1)S(=O)(=O)N)OC)OC)C(=O)NCC1CCCN1CC=C
• Canonical SMILES: C=CCN1CCCC1CNC(=O)c1cc(cc(c1OC)OC)S(=O)(=O)N
• InChI: InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)
• InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-bis(^2H₃)methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2,3-bis(^2H₃)methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-5-sulfamoylbenzamide
• 别名: 5-(Aminosulfonyl)-2,3-(dimethoxy-d6)-N-[[1-(2-propen-1-yl)-2-pyrrolidinyl]methyl]benzamide; (+/-)-Veralipride-d6; Agreal-d6; LIR 1660-d6; Veralipride-d6

登记号

• PubChem SID: 164235394
• PubChem CID: 12771206

理论计算性质

• Acid pKa: 10.059301
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6941217
• LogD (pH = 7.4): 0.028718939
• Log P: 0.55370927
• 摩尔折射率: 99.5104 cm^3
• 极化性: 38.82737 Å^3
• 极化表面积: 110.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - V122502

Labelled Veralipride, a synthetic benzamide derivative with antidopaminergic action, is effective in reducing the frequency and severity of hot flashes associated with menopausal hypoestrogenism, gaining interest as a non-hormonal treatment for climacteri

参考文献

• Casper, R., et al.: Clin. Endocrinol., 22, 293 (1985)
• Melis, G., et al.: J. Clin. Endocrinol. Metab., 66, 964 (1985)
• Stearns, V., et al.: Lancet, 360, 1851 (1985)