2-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 502639
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc(ccc1C#N)C(C)C)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2nc(ccc2C#N)C(C)C)CCC1=O
• InChI: InChI=1S/C20H28N4O2/c1-15(2)17-4-3-16(13-21)19(22-17)23-9-7-20(8-10-23)6-5-18(26)24(14-20)11-12-25/h3-4,15,25H,5-12,14H2,1-2H3
• InChIKey: QEIKYUOQHPEGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-6-isopropylpyridine-3-carbonitrile
• 别名: 2-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-6-isopropylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8812876
• LogD (pH = 7.4): 1.8834766
• Log P: 1.8835046
• 摩尔折射率: 101.6121 cm^3
• 极化性: 38.485256 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.62
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4