N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 398068
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CC(=O)OC21CCCC2
• InChI: InChI=1S/C20H25NO4/c1-24-17-10-14-6-4-5-13(14)9-15(17)12-21-19(23)16-11-18(22)25-20(16)7-2-3-8-20/h9-10,16H,2-8,11-12H2,1H3,(H,21,23)
• InChIKey: FCDBZABQOGWUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.309475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7978947
• LogD (pH = 7.4): 2.7978947
• Log P: 2.7978947
• 摩尔折射率: 93.3727 cm^3
• 极化性: 36.42888 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.54
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4