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

• ChemBase编号: 360084
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C18H22N4O3/c1-25-8-2-5-21-6-3-13(11-21)12-22-7-4-16-15(18(22)24)9-14(10-19)17(23)20-16/h4,7,9,13H,2-3,5-6,8,11-12H2,1H3,(H,20,23)
• InChIKey: LTDMOOZGPBDIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{[1-(3-methoxypropyl)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: 8.758486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.247893
• LogD (pH = 7.4): -2.9216208
• Log P: -1.7656238
• 摩尔折射率: 96.1415 cm^3
• 极化性: 35.480263 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.43
• 极化表面积: 91.12 Å^2
• 可自由旋转的化学键: 6