5-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 855832
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C18H22N4O4/c1-12-14(9-13(10-19)15(24)20-12)16(25)22-6-4-18(11-22)3-2-5-21(7-8-23)17(18)26/h9,23H,2-8,11H2,1H3,(H,20,24)
• InChIKey: HEDHOHSUACRKSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8752103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6477883
• LogD (pH = 7.4): -2.1297836
• Log P: -1.6319363
• 摩尔折射率: 95.438 cm^3
• 极化性: 35.399834 Å^3
• 极化表面积: 113.74 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: 5
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.89
• 极化表面积: 117.5 Å^2
• 可自由旋转的化学键: 3