2-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 587788
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C20H25NO3/c22-18-12-17(20(24-18)9-3-4-10-20)19(23)21-13-14-7-8-15-5-1-2-6-16(15)11-14/h7-8,11,17H,1-6,9-10,12-13H2,(H,21,23)
• InChIKey: DKZJLQAJAOZYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: 2-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: 2-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.545589
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4001346
• LogD (pH = 7.4): 3.4001346
• Log P: 3.4001346
• 摩尔折射率: 91.5105 cm^3
• 极化性: 35.739067 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.98
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3