5-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 431254
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H21N3O4/c1-11-12(9-18)15(22)19-10-13(11)16(23)20-6-4-17(5-7-20)14(21)3-2-8-24-17/h10,14,21H,2-8H2,1H3,(H,19,22)
• InChIKey: MYGIEVRXHOJJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.005389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2038537
• LogD (pH = 7.4): -1.6255318
• Log P: -1.1920375
• 摩尔折射率: 86.8643 cm^3
• 极化性: 33.022316 Å^3
• 极化表面积: 102.66 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: 2
• Log P: -1.02
• LOG S: -2.32
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 1