4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}oxane-4-carbonitrile

• ChemBase编号: 422870
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: C(=O)(C1(C#N)CCOCC1)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H24N2O4/c17-12-15(5-10-21-11-6-15)14(20)18-7-3-16(4-8-18)13(19)2-1-9-22-16/h13,19H,1-11H2
• InChIKey: YSTGDFQWYDWDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}oxane-4-carbonitrile
• IUPAC传统名: 4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}oxane-4-carbonitrile
• 别名: 4-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6958573
• LogD (pH = 7.4): -0.6958574
• Log P: -0.6958573
• 摩尔折射率: 80.0761 cm^3
• 极化性: 31.14223 Å^3
• 极化表面积: 82.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.7
• 极化表面积: 82.79 Å^2
• 可自由旋转的化学键: 1