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

• ChemBase编号: 835933
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: C12(CCN(Cc3c(OCC(=O)O)cccc3)CC1)OCCCC2O
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H25NO5/c20-16-6-3-11-24-18(16)7-9-19(10-8-18)12-14-4-1-2-5-15(14)23-13-17(21)22/h1-2,4-5,16,20H,3,6-13H2,(H,21,22)
• InChIKey: YGHQEQYJBYLGPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6063645
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.834678
• LogD (pH = 7.4): -1.8834459
• Log P: -1.8331475
• 摩尔折射率: 89.0171 cm^3
• 极化性: 35.021893 Å^3
• 极化表面积: 79.23 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: 2
• Log P: 2.55
• LOG S: -5.89
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5