5-(4-{4-azaspiro[2.5]octan-4-ylmethyl}-2-methoxyphenoxymethyl)furan-2-carboxylic acid

• ChemBase编号: 756723
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: C12(N(Cc3cc(c(OCc4oc(C(=O)O)cc4)cc3)OC)CCCC2)CC1
• Canonical SMILES: COc1cc(ccc1OCc1ccc(o1)C(=O)O)CN1CCCCC21CC2
• InChI: InChI=1S/C21H25NO5/c1-25-19-12-15(13-22-11-3-2-8-21(22)9-10-21)4-6-17(19)26-14-16-5-7-18(27-16)20(23)24/h4-7,12H,2-3,8-11,13-14H2,1H3,(H,23,24)
• InChIKey: XWYLPGRGIGVBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{4-azaspiro[2.5]octan-4-ylmethyl}-2-methoxyphenoxymethyl)furan-2-carboxylic acid
• IUPAC传统名: 5-(4-{4-azaspiro[2.5]octan-4-ylmethyl}-2-methoxyphenoxymethyl)furan-2-carboxylic acid
• 别名: 5-{[4-(4-azaspiro[2.5]oct-4-ylmethyl)-2-methoxyphenoxy]methyl}-2-furoic acid

理论计算性质

JChem

• Acid pKa: 3.112363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47033015
• LogD (pH = 7.4): 0.4118514
• Log P: 0.46952075
• 摩尔折射率: 100.9071 cm^3
• 极化性: 38.971504 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.43
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 7