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

• ChemBase编号: 823342
• 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(c1nc(ncc1)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)c1ccnc(n1)C
• InChI: InChI=1S/C20H22F2N4O/c1-14-23-7-4-18(24-14)25-8-5-20(6-9-25)11-19(27)26(13-20)12-15-2-3-16(21)17(22)10-15/h2-4,7,10H,5-6,8-9,11-13H2,1H3
• InChIKey: RJGFAKDQYCDPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(2-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): 2.0888183
• LogD (pH = 7.4): 2.9163253
• Log P: 2.9510193
• 摩尔折射率: 99.6953 cm^3
• 极化性: 36.74196 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: 1.9
• LOG S: -3.54
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3