N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 468469
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ccc(N(C)C)cc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H26N4O2/c1-24(2)19-7-5-16(6-8-19)9-11-23-21(27)18-12-20(26)25(15-18)14-17-4-3-10-22-13-17/h3-8,10,13,18H,9,11-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: QPWCDYCLHSWXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.593676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8940109
• LogD (pH = 7.4): 1.0649896
• Log P: 1.0674311
• 摩尔折射率: 106.2113 cm^3
• 极化性: 40.26193 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.14
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7