1-methyl-3-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 575262
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: N1(C(=O)N(CC1=O)C)CC(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)CN2C(=O)CN(C2=O)C)CCC1=O)C
• InChI: InChI=1S/C20H32N4O4/c1-15(2)6-10-23-14-20(8-5-16(23)25)7-4-9-22(13-20)17(26)12-24-18(27)11-21(3)19(24)28/h15H,4-14H2,1-3H3
• InChIKey: QOWNFYXESRQRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-methyl-3-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-methyl-3-{2-[8-(3-methylbutyl)-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: 14.838262
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23310688
• LogD (pH = 7.4): -0.23310661
• Log P: -0.2331066
• 摩尔折射率: 103.97 cm^3
• 极化性: 40.2864 Å^3
• 极化表面积: 81.24 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.4
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 5