1-[2-(dimethylamino)ethyl]-5-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 451717
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: N1(C(=O)CCC1CCNc1oc(nn1)C)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNc2nnc(o2)C)CCC1=O)C
• InChI: InChI=1S/C13H23N5O2/c1-10-15-16-13(20-10)14-7-6-11-4-5-12(19)18(11)9-8-17(2)3/h11H,4-9H2,1-3H3,(H,14,16)
• InChIKey: IGCAKOCRFVXGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-5-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.223069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0086107
• LogD (pH = 7.4): -2.2532337
• Log P: -1.1543084
• 摩尔折射率: 78.8317 cm^3
• 极化性: 28.813824 Å^3
• 极化表面积: 74.5 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: -0.62
• LOG S: -2.05
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7