1-[2-(dimethylamino)ethyl]-4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 767213
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: C1(C(=O)N2CCN(Cc3n(ccn3)C)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCN(CC1)Cc1nccn1C)C
• InChI: InChI=1S/C18H30N6O2/c1-20(2)6-9-24-13-15(12-17(24)25)18(26)23-10-7-22(8-11-23)14-16-19-4-5-21(16)3/h4-5,15H,6-14H2,1-3H3
• InChIKey: XEVGQPKRXKMFRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.0258546
• LogD (pH = 7.4): -2.6885502
• Log P: -1.568262
• 摩尔折射率: 100.7164 cm^3
• 极化性: 38.71583 Å^3
• 极化表面积: 64.92 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: 5
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.41
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 6