N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(morpholin-4-yl)acetamide

• ChemBase编号: 393517
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1c(N2CC(CNC(=O)CN3CCOCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CN1CCOCC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H25N5O3/c1-19-16(23)8-14(10-18-19)21-3-2-13(11-21)9-17-15(22)12-20-4-6-24-7-5-20/h8,10,13H,2-7,9,11-12H2,1H3,(H,17,22)
• InChIKey: XGRRWTCATDIADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(morpholin-4-yl)acetamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(morpholin-4-yl)acetamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-(4-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.466884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9315673
• LogD (pH = 7.4): -1.6423361
• Log P: -1.6370623
• 摩尔折射率: 91.9991 cm^3
• 极化性: 34.32724 Å^3
• 极化表面积: 77.48 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: 5
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.82
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5