N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-propylpyridine-4-carboxamide

• ChemBase编号: 749572
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(=O)N(CC(C1)NC(=O)c1cc(ncc1)CCC)CCCc1ccccc1
• Canonical SMILES: CCCc1nccc(c1)C(=O)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-2-7-19-14-18(11-12-23-19)22(27)24-20-15-21(26)25(16-20)13-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,14,20H,2,6-7,10,13,15-16H2,1H3,(H,24,27)
• InChIKey: BWWCPTOJZVIFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-propylpyridine-4-carboxamide
• IUPAC传统名: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-propylpyridine-4-carboxamide
• 别名: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-propylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.353038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7976432
• LogD (pH = 7.4): 2.8075867
• Log P: 2.8077152
• 摩尔折射率: 105.765 cm^3
• 极化性: 40.674 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.4
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8