5-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 573269
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C22H26FN3O2/c1-16-11-20(27)19(12-24-16)21(28)26-10-8-22(15-26)7-2-9-25(14-22)13-17-3-5-18(23)6-4-17/h3-6,11-12H,2,7-10,13-15H2,1H3,(H,24,27)
• InChIKey: QMBFLBYNKWGGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-2-methyl-1H-pyridin-4-one
• 别名: 5-{[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.060654365
• LogD (pH = 7.4): 1.724401
• Log P: 2.1184344
• 摩尔折射率: 108.736 cm^3
• 极化性: 40.726128 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.8
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3