4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 686524
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: n1c(N2CC3(CN(Cc4c(ccc(c4)OC)F)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)c1cc(C)nc(n1)N)F
• InChI: InChI=1S/C21H28FN5O/c1-15-10-19(25-20(23)24-15)27-9-7-21(14-27)6-3-8-26(13-21)12-16-11-17(28-2)4-5-18(16)22/h4-5,10-11H,3,6-9,12-14H2,1-2H3,(H2,23,24,25)
• InChIKey: OUFUNVANEVIGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyrimidin-2-amine
• 别名: 4-[7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.021883
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1030267
• LogD (pH = 7.4): 1.7587825
• Log P: 2.9907532
• 摩尔折射率: 110.7761 cm^3
• 极化性: 40.99226 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.5
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4