3-(2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 508075
• 分子式: C15H23N5O4
• 平均质量: 337.37422
• 单一同位素质量: 337.17500424
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H23N5O4/c1-18-6-7-19(10-15(18)3-2-11(21)16-5-4-15)13(23)9-20-12(22)8-17-14(20)24/h2-10H2,1H3,(H,16,21)(H,17,24)
• InChIKey: SXFGTVBCJDWAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-[2-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-2-oxoethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.298292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4109364
• LogD (pH = 7.4): -3.6498504
• Log P: -2.9686706
• 摩尔折射率: 84.4072 cm^3
• 极化性: 32.67761 Å^3
• 极化表面积: 102.06 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: -2.44
• LOG S: -0.89
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 2