N-(4-hydroxy-3-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)acetamide

• ChemBase编号: 647814
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(C(=O)N2CCC3(CC2)CCOCC3)c(ccc(c1)NC(=O)C)O
• Canonical SMILES: O=C(c1cc(ccc1O)NC(=O)C)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C18H24N2O4/c1-13(21)19-14-2-3-16(22)15(12-14)17(23)20-8-4-18(5-9-20)6-10-24-11-7-18/h2-3,12,22H,4-11H2,1H3,(H,19,21)
• InChIKey: TYUHMTNSQWBBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxy-3-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)acetamide
• IUPAC传统名: N-(4-hydroxy-3-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)acetamide
• 别名: N-[4-hydroxy-3-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.137491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.469307
• LogD (pH = 7.4): 1.3978796
• Log P: 1.4702994
• 摩尔折射率: 92.4887 cm^3
• 极化性: 34.488266 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.13
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2