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

• ChemBase编号: 691055
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(C(=O)N(Cc2ncccc2)CCOC)C2(OC(=O)C1)CCCC2
• Canonical SMILES: COCCN(C(=O)C1CC(=O)OC21CCCC2)Cc1ccccn1
• InChI: InChI=1S/C18H24N2O4/c1-23-11-10-20(13-14-6-2-5-9-19-14)17(22)15-12-16(21)24-18(15)7-3-4-8-18/h2,5-6,9,15H,3-4,7-8,10-13H2,1H3
• InChIKey: BEFGTHCJYKMVGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.197065
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9706956
• LogD (pH = 7.4): 0.9881529
• Log P: 0.98838043
• 摩尔折射率: 87.2894 cm^3
• 极化性: 34.607166 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -1.83
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6