2-oxo-N-(pyridin-3-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 601856
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCc1cnccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C15H18N2O3/c18-13-8-12(15(20-13)5-1-2-6-15)14(19)17-10-11-4-3-7-16-9-11/h3-4,7,9,12H,1-2,5-6,8,10H2,(H,17,19)
• InChIKey: FLGHFXOUPMEPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-(pyridin-3-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: 2-oxo-N-(pyridin-3-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: 2-oxo-N-(pyridin-3-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.039932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65766895
• LogD (pH = 7.4): 0.7291942
• Log P: 0.730208
• 摩尔折射率: 71.8714 cm^3
• 极化性: 28.382982 Å^3
• 极化表面积: 68.29 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: 1
• Log P: -0.38
• LOG S: -0.89
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 3