2-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 452299
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N1CC2(OCC1)CCCC2
• Canonical SMILES: O=C(N1CCOC2(C1)CCCC2)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C19H28N4O3/c24-17-12-16(21-8-4-1-5-9-21)13-20-23(17)14-18(25)22-10-11-26-19(15-22)6-2-3-7-19/h12-13H,1-11,14-15H2
• InChIKey: GEEIGPRDJPPDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(6-oxa-9-azaspiro[4.5]dec-9-yl)-2-oxoethyl]-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.56583
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.63105524
• LogD (pH = 7.4): 0.6310555
• Log P: 0.6310555
• 摩尔折射率: 99.7713 cm^3
• 极化性: 37.57952 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.08
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3