2-methoxy-6-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 740707
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)Cn1ccc2c(c1=O)cc(c(n2)OC)C#N
• InChI: InChI=1S/C18H20N4O4/c1-25-6-5-21-10-12(7-16(21)23)11-22-4-3-15-14(18(22)24)8-13(9-19)17(20-15)26-2/h3-4,8,12H,5-7,10-11H2,1-2H3
• InChIKey: BRGWGVULSOPMIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-6-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-6-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-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): -0.057703864
• LogD (pH = 7.4): -0.057703808
• Log P: -0.057703808
• 摩尔折射率: 94.4651 cm^3
• 极化性: 35.391964 Å^3
• 极化表面积: 95.76 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: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.07
• 极化表面积: 97.45 Å^2
• 可自由旋转的化学键: 6