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

• ChemBase编号: 580845
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: C1(C(=O)N2CCN(Cc3nc(on3)C)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCN(CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C17H28N6O3/c1-13-18-15(19-26-13)12-21-5-8-22(9-6-21)17(25)14-10-16(24)23(11-14)7-4-20(2)3/h14H,4-12H2,1-3H3
• InChIKey: AALZRJVLAINZQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.0920577
• LogD (pH = 7.4): -2.285877
• Log P: -1.1857711
• 摩尔折射率: 98.1054 cm^3
• 极化性: 37.067505 Å^3
• 极化表面积: 86.02 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: 7
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.34
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6