2-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenoxy)acetamide

• ChemBase编号: 845221
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H24N2O5/c19-16(22)12-24-14-4-1-3-13(11-14)17(23)20-8-6-18(7-9-20)15(21)5-2-10-25-18/h1,3-4,11,15,21H,2,5-10,12H2,(H2,19,22)
• InChIKey: BPEVCBQSFLWNQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenoxy)acetamide
• 别名: 2-{3-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 13.954898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5549751
• LogD (pH = 7.4): -0.5549751
• Log P: -0.554975
• 摩尔折射率: 91.1684 cm^3
• 极化性: 35.22395 Å^3
• 极化表面积: 102.09 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.88
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 4