2-[(3,5-difluorophenyl)methyl]-8-(3,6-dimethylpyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 542826
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(cnc1C)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)c1nc(C)cnc1C
• InChI: InChI=1S/C21H24F2N4O/c1-14-11-24-15(2)20(25-14)26-5-3-21(4-6-26)10-19(28)27(13-21)12-16-7-17(22)9-18(23)8-16/h7-9,11H,3-6,10,12-13H2,1-2H3
• InChIKey: DTXUWQBPAPZCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(3,6-dimethylpyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(3,6-dimethylpyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(3,6-dimethyl-2-pyrazinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9524001
• LogD (pH = 7.4): 1.9529868
• Log P: 1.9529943
• 摩尔折射率: 103.2758 cm^3
• 极化性: 38.50188 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.92
• LOG S: -4.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3