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

• ChemBase编号: 506231
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2nc(ccc2C#N)C(C)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nc(ccc1C#N)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)16-5-4-15(12-20)17(21-16)23-9-7-19(13-23)6-3-8-22(10-11-24)18(19)25/h4-5,14,24H,3,6-11,13H2,1-2H3
• InChIKey: YLTMRLGCXGMMBL-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-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-6-isopropylpyridine-3-carbonitrile
• 别名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-6-isopropylnicotinonitrile

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): 1.9487052
• LogD (pH = 7.4): 1.950843
• Log P: 1.9508703
• 摩尔折射率: 97.0629 cm^3
• 极化性: 36.647156 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: 1.54
• LOG S: -3.28
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4