7-[(2-fluorophenyl)methyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 765746
• 分子式: C21H24FN3O2S
• 平均质量: 401.4975632
• 单一同位素质量: 401.15732624
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(C(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1ccccc1F)Cc1csc(n1)C
• InChI: InChI=1S/C21H24FN3O2S/c1-15-23-17(13-28-15)11-19(26)25-10-8-21(14-25)7-4-9-24(20(21)27)12-16-5-2-3-6-18(16)22/h2-3,5-6,13H,4,7-12,14H2,1H3
• InChIKey: TWVIOKNUXRDQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluorobenzyl)-2-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.236838
• LogD (pH = 7.4): 2.2381785
• Log P: 2.2381957
• 摩尔折射率: 105.7002 cm^3
• 极化性: 40.38524 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.98
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4