9-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 615967
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C21H25NO5/c1-25-16-6-4-15(5-7-16)17-8-9-18(27-17)20(24)22-12-10-21(11-13-22)19(23)3-2-14-26-21/h4-9,19,23H,2-3,10-14H2,1H3
• InChIKey: FMGIMAFHVOEOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[5-(4-methoxyphenyl)-2-furoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4014574
• LogD (pH = 7.4): 1.4014573
• Log P: 1.4014574
• 摩尔折射率: 100.6662 cm^3
• 极化性: 39.931877 Å^3
• 极化表面积: 72.14 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.88
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 3