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

• ChemBase编号: 692015
• 分子式: C11H19NO4
• 平均质量: 229.27286
• 单一同位素质量: 229.13140809
• SMILES: C12(CCN(CC(=O)O)CC1)OCCCC2O
• Canonical SMILES: OC(=O)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C11H19NO4/c13-9-2-1-7-16-11(9)3-5-12(6-4-11)8-10(14)15/h9,13H,1-8H2,(H,14,15)
• InChIKey: QQTQSCNUYTZOSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6450759
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3996441
• LogD (pH = 7.4): -3.4051633
• Log P: -3.3997042
• 摩尔折射率: 57.9413 cm^3
• 极化性: 22.953407 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -4.33
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2