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

• ChemBase编号: 862720
• 分子式: C20H23F2N5O
• 平均质量: 387.4263264
• 单一同位素质量: 387.18706682
• SMILES: n1c(N2CCC3(CN(C(=O)C3)Cc3cc(c(cc3)F)F)CC2)cc(nc1N)C
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H23F2N5O/c1-13-8-17(25-19(23)24-13)26-6-4-20(5-7-26)10-18(28)27(12-20)11-14-2-3-15(21)16(22)9-14/h2-3,8-9H,4-7,10-12H2,1H3,(H2,23,24,25)
• InChIKey: DNROMYNZWWTSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-6-methylpyrimidin-4-yl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-amino-6-methylpyrimidin-4-yl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-amino-6-methyl-4-pyrimidinyl)-2-(3,4-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 17.022741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3406587
• LogD (pH = 7.4): 1.4751691
• Log P: 2.1833189
• 摩尔折射率: 104.3088 cm^3
• 极化性: 37.90203 Å^3
• 极化表面积: 75.35 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: 2.19
• LOG S: -3.9
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3