6-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 392636
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H22N4O2/c1-15-4-2-3-5-17(15)14-25-8-6-16(12-25)13-26-9-7-20-19(22(26)28)10-18(11-23)21(27)24-20/h2-5,7,9-10,16H,6,8,12-14H2,1H3,(H,24,27)
• InChIKey: HGEWPKDZIPKALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.729127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9857614
• LogD (pH = 7.4): -0.57652956
• Log P: 0.5481016
• 摩尔折射率: 109.8864 cm^3
• 极化性: 40.589447 Å^3
• 极化表面积: 76.44 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: 0.68
• LOG S: -2.78
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 4