1-(4-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 649923
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCC3(OCCC3)CCC2)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C19H23N3O4/c23-16-13-22(18(25)20-16)15-5-3-14(4-6-15)17(24)21-10-1-7-19(9-11-21)8-2-12-26-19/h3-6H,1-2,7-13H2,(H,20,23,25)
• InChIKey: NXMKKJYARWECCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(4-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}phenyl)imidazolidine-2,4-dione
• 别名: 1-[4-(1-oxa-8-azaspiro[4.6]undec-8-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): 0.53740424
• LogD (pH = 7.4): 0.52832544
• Log P: 0.5375214
• 摩尔折射率: 95.1429 cm^3
• 极化性: 36.226334 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: -0.3
• LOG S: -2.86
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2