methyl 5-{7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate

• ChemBase编号: 465379
• 分子式: C21H26F2N2O4
• 平均质量: 408.4389464
• 单一同位素质量: 408.18606376
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)CCCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N2O4/c1-29-19(27)5-2-4-18(26)25-11-9-21(14-25)8-3-10-24(20(21)28)13-15-6-7-16(22)17(23)12-15/h6-7,12H,2-5,8-11,13-14H2,1H3
• InChIKey: HYYVGDZZGNLQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• 别名: methyl 5-[7-(3,4-difluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-5-oxopentanoate

理论计算性质

Provided by Chembridge

• Log P: 1.89
• LOG S: -3.92
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 102.181 cm^3
• 极化性: 39.14813 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7941749
• LogD (pH = 7.4): 1.7941753
• Log P: 1.7941753