4-amino-5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(2H3)methylbenzamide

• ChemBase编号: 173309
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: C1CCC(N1CC)CN(C(=O)c1c(cc(c(c1)S(=O)(=O)CC)N)OC)C
• Canonical SMILES: CCN1CCCC1CN(C(=O)c1cc(c(cc1OC)N)S(=O)(=O)CC)C
• InChI: InChI=1S/C18H29N3O4S/c1-5-21-9-7-8-13(21)12-20(3)18(22)14-10-17(26(23,24)6-2)15(19)11-16(14)25-4/h10-11,13H,5-9,12,19H2,1-4H3
• InChIKey: PMLIJXXZFCRLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(^2H₃)methylbenzamide
• IUPAC传统名: 4-amino-5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(^2H₃)methylbenzamide
• 别名: 4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxy-N-(methyl-d3)benzamide; N-Methyl Amisulpride-d3

登记号

• PubChem SID: 164229219
• PubChem CID: 71750194

理论计算性质

• Acid pKa: 15.587527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2410971
• LogD (pH = 7.4): 0.25682256
• Log P: 0.47496375
• 摩尔折射率: 104.7415 cm^3
• 极化性: 40.202 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M287322

Labelled N-Methyl Amisulpride (M287320). N-Methyl Amisulpride is an impurity of Amisulpride (A633250).