5-{3-oxo-3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propyl}imidazolidine-2,4-dione

• ChemBase编号: 478148
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H23N5O3/c23-15(5-4-14-16(24)20-17(25)19-14)22-8-2-7-21(9-10-22)12-13-3-1-6-18-11-13/h1,3,6,11,14H,2,4-5,7-10,12H2,(H2,19,20,24,25)
• InChIKey: MANHKZLBOFSOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-oxo-3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-oxo-3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propyl}imidazolidine-2,4-dione
• 别名: 5-{3-oxo-3-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]propyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.641142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1258237
• LogD (pH = 7.4): -1.5107986
• Log P: -1.1803174
• 摩尔折射率: 91.3172 cm^3
• 极化性: 35.27064 Å^3
• 极化表面积: 94.64 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: 5
• 质子供体: 2
• Log P: -1.36
• LOG S: -0.57
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5