(7R)-7-ethyl-7-methyl-2-oxo-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 192124
• 分子式: C12H14N2O2
• 平均质量: 218.25176
• 单一同位素质量: 218.1055277
• SMILES: c1(c(=O)[nH]c2c(c1)CO[C@@](C2)(CC)C)C#N
• Canonical SMILES: CC[C@@]1(C)OCc2c(C1)[nH]c(=O)c(c2)C#N
• InChI: InChI=1S/C12H14N2O2/c1-3-12(2)5-10-9(7-16-12)4-8(6-13)11(15)14-10/h4H,3,5,7H2,1-2H3,(H,14,15)/t12-/m1/s1
• InChIKey: QJJKDPQXRFSKRT-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (7R)-7-ethyl-7-methyl-2-oxo-1H,2H,5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC传统名: (7R)-7-ethyl-7-methyl-2-oxo-1H,5H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

登记号

• PubChem SID: 164248034
• PubChem CID: 1427579

理论计算性质

• Acid pKa: 6.89062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3725037
• LogD (pH = 7.4): -0.10242069
• Log P: 0.38781077
• 摩尔折射率: 61.4547 cm^3
• 极化性: 22.651617 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds