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

• ChemBase编号: 664126
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C19H24N4O4/c1-13-15(10-14(11-20)16(24)21-13)17(25)23-7-5-19(12-23)4-3-6-22(18(19)26)8-9-27-2/h10H,3-9,12H2,1-2H3,(H,21,24)
• InChIKey: NSKCUDFWFLBIKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8752103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0046618
• LogD (pH = 7.4): -1.4866571
• Log P: -0.9888098
• 摩尔折射率: 100.1892 cm^3
• 极化性: 37.29796 Å^3
• 极化表面积: 102.74 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.53
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 4