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

• ChemBase编号: 822543
• 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)CN1CCC2(CC1)CCOCC2
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C19H27NO5/c1-23-14-11-15(18(21)22)16(17(12-14)24-2)13-20-7-3-19(4-8-20)5-9-25-10-6-19/h11-12H,3-10,13H2,1-2H3,(H,21,22)
• InChIKey: UDNFQVKHHJJAGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8031855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8590261
• LogD (pH = 7.4): -0.87585026
• Log P: -0.8590279
• 摩尔折射率: 95.4983 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: 2.14
• LOG S: -3.58
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5