2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-6-methylpyridine-3-carbonitrile

• ChemBase编号: 507855
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(N2CCC3(CC2)OCCCC3O)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C16H21N3O2/c1-12-4-5-13(11-17)15(18-12)19-8-6-16(7-9-19)14(20)3-2-10-21-16/h4-5,14,20H,2-3,6-10H2,1H3
• InChIKey: DIWCKOARZGGIKL-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}-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-6-methylpyridine-3-carbonitrile
• 别名: 2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.986244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1010993
• LogD (pH = 7.4): 1.1058968
• Log P: 1.1059585
• 摩尔折射率: 80.8249 cm^3
• 极化性: 30.60596 Å^3
• 极化表面积: 69.38 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.71
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 1