6-(3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 636626
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)CCc1n[nH]c(=O)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C22H28N4O2/c1-25-16-18(17-5-3-2-4-6-17)15-22(25)11-13-26(14-12-22)21(28)10-8-19-7-9-20(27)24-23-19/h2-7,9,18H,8,10-16H2,1H3,(H,24,27)
• InChIKey: DTAPJQGFXRHFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-2H-pyridazin-3-one
• 别名: 6-[3-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-3-oxopropyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.575152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.407729
• LogD (pH = 7.4): -1.3060347
• Log P: 0.725882
• 摩尔折射率: 110.3946 cm^3
• 极化性: 41.958324 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.2
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4