3,5-dimethoxy-2-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}benzoic acid

• ChemBase编号: 390074
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC2(CCC1)CCOCC2
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C19H27NO5/c1-23-14-10-15(18(21)22)16(17(11-14)24-2)12-20-7-3-4-19(13-20)5-8-25-9-6-19/h10-11H,3-9,12-13H2,1-2H3,(H,21,22)
• InChIKey: LRULTJNESUYCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}benzoic acid
• 别名: 3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undec-2-ylmethyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.7773197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.70320827
• LogD (pH = 7.4): -0.7171071
• Log P: -0.7031527
• 摩尔折射率: 95.3443 cm^3
• 极化性: 36.884125 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.87
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5