2-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-oxoacetamide

• ChemBase编号: 845815
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(C(=O)C(=O)N)C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1C(=O)C(=O)N)C
• InChI: InChI=1S/C15H21N3O2/c1-17(2)10-11-5-7-12(8-6-11)13-4-3-9-18(13)15(20)14(16)19/h5-8,13H,3-4,9-10H2,1-2H3,(H2,16,19)
• InChIKey: BCQZOKHZQVDVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-oxoacetamide
• IUPAC传统名: 2-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-oxoacetamide
• 别名: 2-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.9746065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4557893
• LogD (pH = 7.4): -0.8255256
• Log P: 0.70114976
• 摩尔折射率: 78.2429 cm^3
• 极化性: 30.109259 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.41
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4