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

• ChemBase编号: 425651
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C16H17N3O3/c17-8-11-7-12-13(18-14(11)21)3-6-19(15(12)22)9-16(10-20)4-1-2-5-16/h3,6-7,20H,1-2,4-5,9-10H2,(H,18,21)
• InChIKey: FOCHSFYMOVACPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21256736
• LogD (pH = 7.4): -0.22606862
• Log P: -0.21239173
• 摩尔折射率: 81.9801 cm^3
• 极化性: 30.21332 Å^3
• 极化表面积: 93.43 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: 2
• Log P: -0.79
• LOG S: -2.28
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 3