2-(4,6-dimethylpyrimidin-2-yl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 553576
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c1(N2CC3(C(=O)N(Cc4c(ccc(c4)OC)F)CCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)c1nc(C)cc(n1)C)F
• InChI: InChI=1S/C22H27FN4O2/c1-15-11-16(2)25-21(24-15)27-10-8-22(14-27)7-4-9-26(20(22)28)13-17-12-18(29-3)5-6-19(17)23/h5-6,11-12H,4,7-10,13-14H2,1-3H3
• InChIKey: CJHUPDFQVDOEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethylpyrimidin-2-yl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4,6-dimethylpyrimidin-2-yl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4,6-dimethyl-2-pyrimidinyl)-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6456575
• LogD (pH = 7.4): 2.7590573
• Log P: 2.7607186
• 摩尔折射率: 110.185 cm^3
• 极化性: 41.323578 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 3.28
• LOG S: -4.69
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3