1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pentane-1,4-dione

• ChemBase编号: 713985
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)CCC(=O)C)CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: CC(=O)CCC(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O2/c1-16(24)3-8-19(25)23-12-10-20(15-23)9-2-11-22(14-20)13-17-4-6-18(21)7-5-17/h4-7H,2-3,8-15H2,1H3
• InChIKey: LVVCXWRYKIFSKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pentane-1,4-dione
• IUPAC传统名: 1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pentane-1,4-dione
• 别名: 5-[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-5-oxo-2-pentanone

理论计算性质

JChem

• Acid pKa: 18.64261
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.04329791
• LogD (pH = 7.4): 1.6096753
• Log P: 1.9865094
• 摩尔折射率: 96.3143 cm^3
• 极化性: 37.117058 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.2
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5