1-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 357827
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C17H29N5O3/c1-16(2)14(24)18-15(25)22(16)11-13(23)21-10-9-20(4)17(12-21)5-7-19(3)8-6-17/h5-12H2,1-4H3,(H,18,24,25)
• InChIKey: YFGUDDREGVGWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.174108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.237515
• LogD (pH = 7.4): -2.9296362
• Log P: -1.5805894
• 摩尔折射率: 94.241 cm^3
• 极化性: 36.580124 Å^3
• 极化表面积: 76.2 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: 1
• Log P: 0.37
• LOG S: -2.08
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 2