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

• ChemBase编号: 703533
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1ncccc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCc1ccccn1
• InChI: InChI=1S/C17H25N3O2/c1-17(2,3)20-12-13(11-15(20)21)16(22)19-10-6-8-14-7-4-5-9-18-14/h4-5,7,9,13H,6,8,10-12H2,1-3H3,(H,19,22)
• InChIKey: JUHYLDODPALGNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.62197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55997956
• LogD (pH = 7.4): 0.606726
• Log P: 0.60735834
• 摩尔折射率: 85.1529 cm^3
• 极化性: 33.217228 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -0.57
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6