2-[(3,5-difluorophenyl)methyl]-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 418983
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: c1(c(c(ncn1)C)C)N1CCC2(CN(C(=O)C2)Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)c1ncnc(c1C)C
• InChI: InChI=1S/C21H24F2N4O/c1-14-15(2)24-13-25-20(14)26-5-3-21(4-6-26)10-19(28)27(12-21)11-16-7-17(22)9-18(23)8-16/h7-9,13H,3-6,10-12H2,1-2H3
• InChIKey: ZNYRNNSACGLWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(5,6-dimethyl-4-pyrimidinyl)-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): 2.3714225
• LogD (pH = 7.4): 2.8358965
• Log P: 2.84688
• 摩尔折射率: 104.7036 cm^3
• 极化性: 38.499474 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: 2.67
• LOG S: -4.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3