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

• ChemBase编号: 572076
• 分子式: C21H25FN4O3
• 平均质量: 400.4466032
• 单一同位素质量: 400.1910689
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(c2cc(ncn2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)c1ncnc(c1)OC)F
• InChI: InChI=1S/C21H25FN4O3/c1-28-16-4-5-17(22)15(10-16)12-25-8-3-6-21(20(25)27)7-9-26(13-21)18-11-19(29-2)24-14-23-18/h4-5,10-11,14H,3,6-9,12-13H2,1-2H3
• InChIKey: KIBRFINZFROLNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7814584
• LogD (pH = 7.4): 2.8494942
• Log P: 2.850436
• 摩尔折射率: 108.1462 cm^3
• 极化性: 40.347355 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.9
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3