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

• ChemBase编号: 781339
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cnccc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1cccnc1
• InChI: InChI=1S/C16H23N3O2/c1-16(2,3)19-11-13(9-14(19)20)15(21)18-8-6-12-5-4-7-17-10-12/h4-5,7,10,13H,6,8-9,11H2,1-3H3,(H,18,21)
• InChIKey: TYQAHLKXYZOQCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.549822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1979821
• LogD (pH = 7.4): 0.2875682
• Log P: 0.28887373
• 摩尔折射率: 80.9757 cm^3
• 极化性: 31.377361 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: 0.08
• LOG S: -1.39
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5