6-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 549033
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H24F2N4O2/c21-15-4-1-3-14(18(15)22)11-25-9-2-7-20(12-25)8-10-26(13-20)19(28)16-5-6-17(27)24-23-16/h1,3-4H,2,5-13H2,(H,24,27)
• InChIKey: GKLREKOPBQMJJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19304587
• LogD (pH = 7.4): 1.4165952
• Log P: 1.7353634
• 摩尔折射率: 100.6049 cm^3
• 极化性: 38.01582 Å^3
• 极化表面积: 65.01 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: 2.6
• LOG S: -3.61
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3