3-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 745026
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C23H28FN3O2/c1-16-12-17(2)25-21(28)20(16)22(29)27-11-9-23(15-27)8-5-10-26(14-23)13-18-6-3-4-7-19(18)24/h3-4,6-7,12H,5,8-11,13-15H2,1-2H3,(H,25,28)
• InChIKey: BUQUHMKVNFMACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.034453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43546838
• LogD (pH = 7.4): 1.3352721
• Log P: 2.1049058
• 摩尔折射率: 113.4469 cm^3
• 极化性: 42.564285 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: 2.45
• LOG S: -4.35
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3