3,3-dimethyl-1-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}urea

• ChemBase编号: 607379
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)N(C)C)CCC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)CNC(=O)N(C)C)CCC1=O)C
• InChI: InChI=1S/C19H34N4O3/c1-15(2)7-11-23-14-19(9-6-16(23)24)8-5-10-22(13-19)17(25)12-20-18(26)21(3)4/h15H,5-14H2,1-4H3,(H,20,26)
• InChIKey: LLGSIJDJNAYLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}urea
• 别名: N,N-dimethyl-N'-{2-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.992571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07695579
• LogD (pH = 7.4): 0.07695606
• Log P: 0.07695608
• 摩尔折射率: 100.9632 cm^3
• 极化性: 39.05866 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5