N-[2-(3-methylpyridin-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 765595
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ncccc1C)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCc1ncccc1C
• InChI: InChI=1S/C19H22N4O2/c1-14-5-4-9-21-17(14)7-10-22-19(25)15-11-18(24)23(12-15)13-16-6-2-3-8-20-16/h2-6,8-9,15H,7,10-13H2,1H3,(H,22,25)
• InChIKey: JZOYDVZDRSQHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylpyridin-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(3-methylpyridin-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(3-methyl-2-pyridinyl)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.244365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21756832
• LogD (pH = 7.4): 0.36425543
• Log P: 0.36643147
• 摩尔折射率: 93.567 cm^3
• 极化性: 36.311283 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -1.28
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6