1,3-dimethyl-5-(2-oxo-2-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 576541
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(CC1)CCn1cccc1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cccc1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C17H25N5O3/c1-18-14(16(24)19(2)17(18)25)13-15(23)22-11-9-21(10-12-22)8-7-20-5-3-4-6-20/h3-6,14H,7-13H2,1-2H3
• InChIKey: OJVCDZZFMJKGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-(2-oxo-2-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-(2-oxo-2-{4-[2-(pyrrol-1-yl)ethyl]piperazin-1-yl}ethyl)imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-(2-oxo-2-{4-[2-(1H-pyrrol-1-yl)ethyl]-1-piperazinyl}ethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.181011
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3102021
• LogD (pH = 7.4): -0.7503699
• Log P: -0.48310587
• 摩尔折射率: 92.779 cm^3
• 极化性: 35.642773 Å^3
• 极化表面积: 69.1 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: 0
• Log P: -0.77
• LOG S: -2.39
• 极化表面积: 69.1 Å^2
• 可自由旋转的化学键: 5