1-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 458452
• 分子式: C15H22N4O5
• 平均质量: 338.35898
• 单一同位素质量: 338.15901982
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C15H22N4O5/c20-7-6-17-4-1-2-15(13(17)23)3-5-18(10-15)12(22)9-19-8-11(21)16-14(19)24/h20H,1-10H2,(H,16,21,24)
• InChIKey: SITSRFISVCYNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.617744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8463776
• LogD (pH = 7.4): -2.848937
• Log P: -2.8463445
• 摩尔折射率: 82.5482 cm^3
• 极化性: 31.832691 Å^3
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.07
• LOG S: -1.21
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 4