2-[5-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-2-methoxyphenoxy]acetic acid

• ChemBase编号: 376634
• 分子式: C19H27NO6
• 平均质量: 365.42078
• 单一同位素质量: 365.18383759
• SMILES: C12(CCN(Cc3cc(OCC(=O)O)c(cc3)OC)CC1)OCCCC2O
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H27NO6/c1-24-15-5-4-14(11-16(15)25-13-18(22)23)12-20-8-6-19(7-9-20)17(21)3-2-10-26-19/h4-5,11,17,21H,2-3,6-10,12-13H2,1H3,(H,22,23)
• InChIKey: KYBJKVJDESYODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-2-methoxyphenoxy]acetic acid
• IUPAC传统名: 5-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-2-methoxyphenoxyacetic acid
• 别名: {5-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]-2-methoxyphenoxy}acetic acid

理论计算性质

Provided by Chembridge

• Log P: 2.37
• LOG S: -5.96
• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2

JChem

• 摩尔折射率: 95.4803 cm^3
• 极化性: 37.56337 Å^3
• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.215082
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9925977
• LogD (pH = 7.4): -2.062287
• Log P: -1.9935318