methyl 5-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate

• ChemBase编号: 356588
• 分子式: C21H28F2N2O3
• 平均质量: 394.4554264
• 单一同位素质量: 394.20679921
• SMILES: N1(C(=O)CCCC(=O)OC)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H28F2N2O3/c1-28-20(27)5-2-4-19(26)25-11-9-21(15-25)8-3-10-24(14-21)13-16-6-7-17(22)18(23)12-16/h6-7,12H,2-5,8-11,13-15H2,1H3
• InChIKey: ALSOUHMOOYKQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• 别名: methyl 5-[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3162182
• LogD (pH = 7.4): 1.98593
• Log P: 2.3900485
• 摩尔折射率: 102.3497 cm^3
• 极化性: 39.383568 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6