1-(4-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 725743
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC3(C(=O)NCCC3)CC2)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C18H20N4O4/c23-14-10-22(17(26)20-14)13-4-2-12(3-5-13)15(24)21-9-7-18(11-21)6-1-8-19-16(18)25/h2-5H,1,6-11H2,(H,19,25)(H,20,23,26)
• InChIKey: GGOKYVYMMGGRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(4-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)imidazolidine-2,4-dione
• 别名: 1-{4-[(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]phenyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5424778
• LogD (pH = 7.4): -0.5515566
• Log P: -0.54236054
• 摩尔折射率: 92.3084 cm^3
• 极化性: 34.943638 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.16
• LOG S: -1.26
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2