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

• ChemBase编号: 537374
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccn1)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C18H25N5O3/c1-18(2)16(25)20-17(26)23(18)13-15(24)22-9-5-8-21(10-11-22)12-14-6-3-4-7-19-14/h3-4,6-7H,5,8-13H2,1-2H3,(H,20,25,26)
• InChIKey: YXHNBGUGEQMFIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.14475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7981886
• LogD (pH = 7.4): -0.68468153
• Log P: -0.61126953
• 摩尔折射率: 95.6992 cm^3
• 极化性: 37.104534 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: -0.2
• LOG S: -1.66
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4