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

• ChemBase编号: 777343
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H21N5O3/c21-13-11-16-15(23)20(13)12-14(22)19-9-7-18(8-10-19)6-5-17-3-1-2-4-17/h1-4H,5-12H2,(H,16,23)
• InChIKey: MCNBZLVUDLDCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-oxo-2-{4-[2-(pyrrol-1-yl)ethyl]piperazin-1-yl}ethyl)imidazolidine-2,4-dione
• 别名: 3-(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: 12.106556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9533453
• LogD (pH = 7.4): -1.4092438
• Log P: -1.155751
• 摩尔折射率: 83.4376 cm^3
• 极化性: 31.980679 Å^3
• 极化表面积: 77.89 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: 1
• Log P: -0.6
• LOG S: -2.33
• 极化表面积: 77.89 Å^2
• 可自由旋转的化学键: 5