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

• ChemBase编号: 356716
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC3(CNCC3)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C18H22N4O3/c23-15-10-22(17(25)20-15)14-4-2-13(3-5-14)16(24)21-9-1-6-18(12-21)7-8-19-11-18/h2-5,19H,1,6-12H2,(H,20,23,25)
• InChIKey: QOCJJNUIAQGJCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.059814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3440802
• LogD (pH = 7.4): -3.1216612
• Log P: -1.8872747
• 摩尔折射率: 92.0791 cm^3
• 极化性: 35.19813 Å^3
• 极化表面积: 81.75 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: -0.82
• LOG S: -2.31
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2