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

• ChemBase编号: 523503
• 分子式: C18H18F2N4O2
• 平均质量: 360.3579264
• 单一同位素质量: 360.13978228
• SMILES: N1(C(=O)CC(C(=O)NC(Cc2nccnc2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)C1CC(=O)N(C1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N4O2/c1-11(6-13-9-21-4-5-22-13)23-18(26)12-7-17(25)24(10-12)14-2-3-15(19)16(20)8-14/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,23,26)
• InChIKey: NZKGQZRWJBWERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6670685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40699807
• LogD (pH = 7.4): 0.40700215
• Log P: 0.40700242
• 摩尔折射率: 89.0646 cm^3
• 极化性: 33.993313 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.62
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5