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

• ChemBase编号: 784608
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(ncn1)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Cc1ncnc(c1)N1CCC2(CC1)CN(C(=O)C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H22F2N4O/c1-14-6-18(24-13-23-14)25-4-2-20(3-5-25)10-19(27)26(12-20)11-15-7-16(21)9-17(22)8-15/h6-9,13H,2-5,10-12H2,1H3
• InChIKey: OAMZFCWPVYRGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(6-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(6-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(6-methyl-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): 1.7513748
• LogD (pH = 7.4): 2.317814
• Log P: 2.3334587
• 摩尔折射率: 99.6624 cm^3
• 极化性: 36.74269 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: 2.21
• LOG S: -3.8
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3