6-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 684919
• 分子式: C16H14N4O4
• 平均质量: 326.30676
• 单一同位素质量: 326.10150495
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCN1C(=O)CCC1=O
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCN1C(=O)CCC1=O
• InChI: InChI=1S/C16H14N4O4/c1-24-15-10(9-17)8-11-12(18-15)4-5-19(16(11)23)6-7-20-13(21)2-3-14(20)22/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: VFSCPPYVVSBFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.08454352
• LogD (pH = 7.4): -0.08454351
• Log P: -0.08454351
• 摩尔折射率: 83.4359 cm^3
• 极化性: 31.129417 Å^3
• 极化表面积: 103.6 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: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.62
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 4