2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 319402
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2c(C#N)ccc(n2)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nc(C)ccc1C#N
• InChI: InChI=1S/C17H22N4O2/c1-13-3-4-14(11-18)15(19-13)21-8-6-17(12-21)5-2-7-20(9-10-22)16(17)23/h3-4,22H,2,5-10,12H2,1H3
• InChIKey: GHMACIFPWCTEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7025839
• LogD (pH = 7.4): 0.70728785
• Log P: 0.70734817
• 摩尔折射率: 87.8615 cm^3
• 极化性: 32.974773 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.32
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3