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

• ChemBase编号: 751930
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(C(=O)CC(C(=O)NCCc2nccnc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1cnccn1)C
• InChI: InChI=1S/C15H23N5O2/c1-19(2)7-8-20-11-12(9-14(20)21)15(22)18-4-3-13-10-16-5-6-17-13/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,18,22)
• InChIKey: GRARNHQQVMRLCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.258874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7889705
• LogD (pH = 7.4): -3.033652
• Log P: -1.9342904
• 摩尔折射率: 82.4545 cm^3
• 极化性: 32.030975 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.0
• LOG S: -1.03
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7