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

• ChemBase编号: 545525
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(C(=O)CCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN2O4/c1-27-18(25)8-7-17(24)23-12-10-20(14-23)9-4-11-22(19(20)26)13-15-5-2-3-6-16(15)21/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: DOFKUTLAVBKXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{7-[(2-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{7-[(2-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• 别名: methyl 4-[7-(2-fluorobenzyl)-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): 1.2069044
• LogD (pH = 7.4): 1.2069046
• Log P: 1.2069046
• 摩尔折射率: 97.3636 cm^3
• 极化性: 37.569458 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: 1.59
• LOG S: -2.92
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5