N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase编号: 770626
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(C(=O)CC(NC(=O)c2ncccc2)C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1ccccn1
• InChI: InChI=1S/C18H19N3O2/c22-17-12-15(20-18(23)16-8-4-5-10-19-16)13-21(17)11-9-14-6-2-1-3-7-14/h1-8,10,15H,9,11-13H2,(H,20,23)
• InChIKey: RHUNANIICRNFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• 别名: N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.66128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.472505
• LogD (pH = 7.4): 1.4725219
• Log P: 1.4725221
• 摩尔折射率: 86.9726 cm^3
• 极化性: 33.39157 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: 2.98
• LOG S: -3.43
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5