1-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 520070
• 分子式: C14H21N3O5
• 平均质量: 311.33364
• 单一同位素质量: 311.14812079
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C14H21N3O5/c18-10-2-1-7-22-14(10)3-5-16(6-4-14)12(20)9-17-8-11(19)15-13(17)21/h10,18H,1-9H2,(H,15,19,21)
• InChIKey: ZTHCTEXVIJLGQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.447767
• LogD (pH = 7.4): -2.450327
• Log P: -2.4477344
• 摩尔折射率: 75.5116 cm^3
• 极化性: 29.450642 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: -1.33
• LOG S: -1.65
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2