6-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 603737
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-19-8-7-18(22-23-19)20(27)25-14-11-21(16-25)10-4-12-24(15-21)13-9-17-5-2-1-3-6-17/h1-3,5-6H,4,7-16H2,(H,23,26)
• InChIKey: FWZCEUFQYCQNII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[7-(2-phenylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.644115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5743642
• LogD (pH = 7.4): -0.1235833
• Log P: 1.7386208
• 摩尔折射率: 104.9271 cm^3
• 极化性: 40.360756 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: 2.56
• LOG S: -3.64
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4