9-[3-(5-methylfuran-2-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 349280
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C21H25NO4/c1-15-7-8-18(26-15)16-4-2-5-17(14-16)20(24)22-11-9-21(10-12-22)19(23)6-3-13-25-21/h2,4-5,7-8,14,19,23H,3,6,9-13H2,1H3
• InChIKey: CKKFDKULGQDGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(5-methylfuran-2-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[3-(5-methylfuran-2-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[3-(5-methyl-2-furyl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8386887
• LogD (pH = 7.4): 1.8386889
• Log P: 1.8386889
• 摩尔折射率: 99.4752 cm^3
• 极化性: 39.16486 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.62
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2