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

• ChemBase编号: 319444
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H24N4O3/c1-13-16(9-15(10-21)17(25)22-13)18(26)24-8-6-20(12-24)5-2-7-23(19(20)27)11-14-3-4-14/h9,14H,2-8,11-12H2,1H3,(H,22,25)
• InChIKey: HJMOEZDRGIWSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-(cyclopropylmethyl)-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-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[7-(cyclopropylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17711006
• LogD (pH = 7.4): -0.65910435
• Log P: -0.16125706
• 摩尔折射率: 101.0877 cm^3
• 极化性: 37.685566 Å^3
• 极化表面积: 93.51 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: -0.23
• LOG S: -3.27
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3