3-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 515332
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: C1(=O)N(CC(=O)N2CC3(N(CCC2)C)CCN(CC3)C)CCO1
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C16H28N4O3/c1-17-8-4-16(5-9-17)13-20(7-3-6-18(16)2)14(21)12-19-10-11-23-15(19)22/h3-13H2,1-2H3
• InChIKey: CGDTVVFUZVINJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-[2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.369669
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.8041162
• LogD (pH = 7.4): -3.152308
• Log P: -1.1591231
• 摩尔折射率: 87.8703 cm^3
• 极化性: 34.207493 Å^3
• 极化表面积: 56.33 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: 0
• Log P: 0.66
• LOG S: -2.13
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2