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

• ChemBase编号: 491569
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC1(N2CCCC2)CCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C19H22N4O2/c20-12-14-11-15-16(21-17(14)24)5-10-22(18(15)25)13-19(6-1-2-7-19)23-8-3-4-9-23/h5,10-11H,1-4,6-9,13H2,(H,21,24)
• InChIKey: CSIXCGGGJYVMSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.761153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6470256
• LogD (pH = 7.4): -1.3330436
• Log P: -0.17384093
• 摩尔折射率: 96.5262 cm^3
• 极化性: 35.881634 Å^3
• 极化表面积: 76.44 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: 0.34
• LOG S: -3.53
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 3