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

• ChemBase编号: 632557
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C18H25N5O3/c1-18(2)16(25)23(17(26)20-18)13-15(24)22-8-4-7-21(9-10-22)12-14-5-3-6-19-11-14/h3,5-6,11H,4,7-10,12-13H2,1-2H3,(H,20,26)
• InChIKey: LIFIEZYGCGMSKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.626887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.610223
• LogD (pH = 7.4): -1.0056044
• Log P: -0.69274145
• 摩尔折射率: 96.2214 cm^3
• 极化性: 37.103718 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -1.55
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4