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

• ChemBase编号: 520491
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(c2ncccn2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)c1ncccn1)F
• InChI: InChI=1S/C20H23FN4O2/c1-27-16-4-5-17(21)15(12-16)13-24-10-2-6-20(18(24)26)7-11-25(14-20)19-22-8-3-9-23-19/h3-5,8-9,12H,2,6-7,10-11,13-14H2,1H3
• InChIKey: OHTCDJQUQPWWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(2-pyrimidinyl)-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): 2.4957817
• LogD (pH = 7.4): 2.4979506
• Log P: 2.4979782
• 摩尔折射率: 101.002 cm^3
• 极化性: 37.806477 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: 2.28
• LOG S: -3.53
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3