ethyl 7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate

• ChemBase编号: 570032
• 分子式: C16H26N2O4
• 平均质量: 310.38864
• 单一同位素质量: 310.18925732
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C16H26N2O4/c1-2-22-15(20)17-9-7-16(12-17)6-3-8-18(14(16)19)13-4-10-21-11-5-13/h13H,2-12H2,1H3
• InChIKey: RFPIBZONCVBCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• IUPAC传统名: ethyl 7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• 别名: ethyl 6-oxo-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decane-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30625612
• LogD (pH = 7.4): 0.306258
• Log P: 0.30625802
• 摩尔折射率: 81.7199 cm^3
• 极化性: 31.873375 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.97
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3