5-oxo-1-[4-(propan-2-yl)phenyl]-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 596695
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nccnc1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCCc1cnccn1
• InChI: InChI=1S/C20H24N4O2/c1-14(2)15-3-5-18(6-4-15)24-13-16(11-19(24)25)20(26)23-8-7-17-12-21-9-10-22-17/h3-6,9-10,12,14,16H,7-8,11,13H2,1-2H3,(H,23,26)
• InChIKey: UILBYRJDZRPYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[4-(propan-2-yl)phenyl]-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-5-oxo-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-5-oxo-N-[2-(2-pyrazinyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.982601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9500283
• LogD (pH = 7.4): 0.9500326
• Log P: 0.9500327
• 摩尔折射率: 98.4038 cm^3
• 极化性: 38.1427 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.61
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6