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

• ChemBase编号: 705887
• 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(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H28F2N2O3/c1-28-19(27)8-3-7-18(26)25-12-10-21(15-25)9-4-11-24(14-21)13-16-5-2-6-17(22)20(16)23/h2,5-6H,3-4,7-15H2,1H3
• InChIKey: SEPLELSNOLSHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• 别名: methyl 5-[7-(2,3-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): 0.48780566
• LogD (pH = 7.4): 2.0852206
• Log P: 2.3900485
• 摩尔折射率: 102.3497 cm^3
• 极化性: 39.383427 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: -3.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6