1-{2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 636864
• 分子式: C17H26N4O5
• 平均质量: 366.41214
• 单一同位素质量: 366.19031995
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)CN2CC(=O)NC2=O)CCC1=O
• InChI: InChI=1S/C17H26N4O5/c1-26-8-7-20-12-17(5-3-14(20)23)4-2-6-19(11-17)15(24)10-21-9-13(22)18-16(21)25/h2-12H2,1H3,(H,18,22,25)
• InChIKey: QEYUJBDOKHZXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1147091
• LogD (pH = 7.4): -2.1172688
• Log P: -2.1146762
• 摩尔折射率: 91.6946 cm^3
• 极化性: 35.542038 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: -1.17
• LOG S: -2.18
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5