5-methoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 417446
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: c1c(N2CC(CNC(=O)c3cc(=O)c(co3)OC)CC2)cnn(c1=O)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N4O5/c1-20-16(23)5-12(8-19-20)21-4-3-11(9-21)7-18-17(24)14-6-13(22)15(25-2)10-26-14/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,18,24)
• InChIKey: UGCUOPJPNONJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-oxopyran-2-carboxamide
• 别名: 5-methoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.636771
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0019066
• LogD (pH = 7.4): -1.0019056
• Log P: -1.0019056
• 摩尔折射率: 96.8113 cm^3
• 极化性: 34.9901 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.04
• LOG S: -1.4
• 极化表面积: 106.67 Å^2
• 可自由旋转的化学键: 5