1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 505866
• 分子式: C20H26FN5OS
• 平均质量: 403.5167432
• 单一同位素质量: 403.1842097
• SMILES: n1(c(nnc1)SCC(=O)N1CC2(CN(Cc3c(F)cccc3)CCC2)CC1)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccccc1F)CSc1nncn1C
• InChI: InChI=1S/C20H26FN5OS/c1-24-15-22-23-19(24)28-12-18(27)26-10-8-20(14-26)7-4-9-25(13-20)11-16-5-2-3-6-17(16)21/h2-3,5-6,15H,4,7-14H2,1H3
• InChIKey: HRWAVIKYAIMWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 7-(2-fluorobenzyl)-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 18.734753
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.86206377
• LogD (pH = 7.4): 0.9069192
• Log P: 1.6524836
• 摩尔折射率: 111.8163 cm^3
• 极化性: 41.903778 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.26
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5