ethyl 2-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}acetate

• ChemBase编号: 568803
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: C12(C(=O)NCCCN1C)CCN(CC(=O)OCC)CC2
• Canonical SMILES: CCOC(=O)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C14H25N3O3/c1-3-20-12(18)11-17-9-5-14(6-10-17)13(19)15-7-4-8-16(14)2/h3-11H2,1-2H3,(H,15,19)
• InChIKey: KQZVMMPTYSRDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}acetate
• IUPAC传统名: ethyl 2-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}acetate
• 别名: ethyl (7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodec-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 14.147904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.710514
• LogD (pH = 7.4): -1.8787088
• Log P: -0.79104036
• 摩尔折射率: 76.7812 cm^3
• 极化性: 30.107275 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4