8-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 435604
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(C(=O)N2CCC3(OCCC3)CCC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C21H25NO4/c1-24-17-6-4-16(5-7-17)18-8-9-19(26-18)20(23)22-13-2-10-21(12-14-22)11-3-15-25-21/h4-9H,2-3,10-15H2,1H3
• InChIKey: KBCAVKJMWCUUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[5-(4-methoxyphenyl)-2-furoyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.549155
• LogD (pH = 7.4): 2.549155
• Log P: 2.549155
• 摩尔折射率: 99.3483 cm^3
• 极化性: 39.306152 Å^3
• 极化表面积: 51.91 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: 0
• Log P: 3.01
• LOG S: -4.36
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 3