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

• ChemBase编号: 365473
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC2(CC1)OCCCC2O)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H25NO5/c1-23-15-5-4-13(11-14(15)17(21)22)12-19-8-6-18(7-9-19)16(20)3-2-10-24-18/h4-5,11,16,20H,2-3,6-10,12H2,1H3,(H,21,22)
• InChIKey: CUFMXHCZNDPZST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2354162
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.652108
• LogD (pH = 7.4): -1.6990075
• Log P: -1.6522224
• 摩尔折射率: 90.1887 cm^3
• 极化性: 34.995514 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.95
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 4