3-{2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 427811
• 分子式: C16H24N4O5
• 平均质量: 352.38556
• 单一同位素质量: 352.17466989
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H24N4O5/c1-25-8-7-18-5-2-3-16(14(18)23)4-6-19(11-16)13(22)10-20-12(21)9-17-15(20)24/h2-11H2,1H3,(H,17,24)
• InChIKey: IXLKCSOZNSITKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.906332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2032185
• LogD (pH = 7.4): -2.2032313
• Log P: -2.203218
• 摩尔折射率: 87.2994 cm^3
• 极化性: 33.719917 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.75
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5