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

• ChemBase编号: 359453
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cnccc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCc1cccnc1
• InChI: InChI=1S/C15H21N3O2/c1-11(2)18-10-13(8-14(18)19)15(20)17-7-5-12-4-3-6-16-9-12/h3-4,6,9,11,13H,5,7-8,10H2,1-2H3,(H,17,20)
• InChIKey: VGFBGJRWZNDNMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.48986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08259454
• LogD (pH = 7.4): 0.0069915475
• Log P: 0.008297067
• 摩尔折射率: 76.3375 cm^3
• 极化性: 29.538963 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.27
• LOG S: -0.99
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5