7-[(2-fluorophenyl)methyl]-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 726364
• 分子式: C19H25FN2O2S
• 平均质量: 364.4774032
• 单一同位素质量: 364.16207727
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN2O2S/c1-25-12-7-17(23)22-11-9-19(14-22)8-4-10-21(18(19)24)13-15-5-2-3-6-16(15)20/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: PZRMZSLZSLJBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluorobenzyl)-2-[3-(methylthio)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2942908
• LogD (pH = 7.4): 2.2942913
• Log P: 2.2942913
• 摩尔折射率: 98.7824 cm^3
• 极化性: 37.962433 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: 2
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.49
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4