5-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxymethyl)furan-2-carboxylic acid

• ChemBase编号: 422823
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(oc(cc1)COc1ccc(CN2CC3(OCC2)CCCC3)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc(cc1)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C21H25NO5/c23-20(24)19-8-7-18(27-19)14-25-17-5-3-16(4-6-17)13-22-11-12-26-21(15-22)9-1-2-10-21/h3-8H,1-2,9-15H2,(H,23,24)
• InChIKey: DFYUPMPJZRJQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxymethyl)furan-2-carboxylic acid
• IUPAC传统名: 5-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxymethyl)furan-2-carboxylic acid
• 别名: 5-{[4-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)phenoxy]methyl}-2-furoic acid

理论计算性质

JChem

• Acid pKa: 3.1123521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45175314
• LogD (pH = 7.4): 0.2788016
• Log P: 0.4506469
• 摩尔折射率: 100.5784 cm^3
• 极化性: 38.986195 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.2
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 6