2-{2-[3-(morpholin-4-yl)azetidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 820151
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CC(N2CCOCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCOCC1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C17H25N5O3/c23-16-9-14(19-3-1-2-4-19)10-18-22(16)13-17(24)21-11-15(12-21)20-5-7-25-8-6-20/h9-10,15H,1-8,11-13H2
• InChIKey: ITKMGWGSGMURMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(morpholin-4-yl)azetidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[3-(morpholin-4-yl)azetidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-{2-[3-(4-morpholinyl)-1-azetidinyl]-2-oxoethyl}-5-(1-pyrrolidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.584763
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.509854
• LogD (pH = 7.4): -1.1911385
• Log P: -1.1850971
• 摩尔折射率: 94.5878 cm^3
• 极化性: 35.443363 Å^3
• 极化表面积: 68.69 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: 5
• 质子供体: 0
• Log P: -1.26
• LOG S: -1.97
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4