7-[(4-fluorophenyl)methyl]-2-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 819565
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)C2=NNC(=O)CC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O3/c21-15-4-2-14(3-5-15)12-24-10-1-8-20(19(24)28)9-11-25(13-20)18(27)16-6-7-17(26)23-22-16/h2-5H,1,6-13H2,(H,23,26)
• InChIKey: GNYLDMOQFWLQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.642288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99678767
• LogD (pH = 7.4): 0.99676615
• Log P: 0.99678814
• 摩尔折射率: 100.2198 cm^3
• 极化性: 38.028862 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 1.37
• LOG S: -3.89
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3