N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 442266
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21NO5/c20-16-10-13(18(24-16)6-1-2-7-18)17(21)19-8-5-12-3-4-14-15(9-12)23-11-22-14/h3-4,9,13H,1-2,5-8,10-11H2,(H,19,21)
• InChIKey: FUQZZUIZKATJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.127484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8597751
• LogD (pH = 7.4): 1.8597751
• Log P: 1.8597751
• 摩尔折射率: 84.5502 cm^3
• 极化性: 33.61574 Å^3
• 极化表面积: 73.86 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: 1.36
• LOG S: -2.78
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 4