methyl 4-{7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate

• ChemBase编号: 364611
• 分子式: C20H24F2N2O4
• 平均质量: 394.4123664
• 单一同位素质量: 394.1704137
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)CCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H24F2N2O4/c1-28-17(26)7-6-16(25)24-11-9-20(13-24)8-3-10-23(19(20)27)12-14-4-2-5-15(21)18(14)22/h2,4-5H,3,6-13H2,1H3
• InChIKey: CHNLCUYVELUSOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• 别名: methyl 4-[7-(2,3-difluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3496064
• LogD (pH = 7.4): 1.3496066
• Log P: 1.3496066
• 摩尔折射率: 97.58 cm^3
• 极化性: 37.32587 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.26
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5