1-(4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 844459
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCC3(CC2)OCCCC3O)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H23N3O5/c23-15-2-1-11-27-19(15)7-9-21(10-8-19)17(25)13-3-5-14(6-4-13)22-12-16(24)20-18(22)26/h3-6,15,23H,1-2,7-12H2,(H,20,24,26)
• InChIKey: DIUUNQANKJIHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)imidazolidine-2,4-dione
• 别名: 1-{4-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]phenyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.064487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6102934
• LogD (pH = 7.4): -0.61937225
• Log P: -0.6101762
• 摩尔折射率: 96.4608 cm^3
• 极化性: 36.889256 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.38
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2