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

• ChemBase编号: 747784
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC3(COCC3)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C18H21N3O4/c22-15-10-21(17(24)19-15)14-4-2-13(3-5-14)16(23)20-8-1-6-18(11-20)7-9-25-12-18/h2-5H,1,6-12H2,(H,19,22,24)
• InChIKey: PKEADIXHSYQTSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2114515
• LogD (pH = 7.4): 0.20237279
• Log P: 0.21156874
• 摩尔折射率: 90.3982 cm^3
• 极化性: 34.395348 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.69
• LOG S: -2.98
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2