(1S,4S)-5-[(2,6-difluorophenyl)methyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 829464
• 分子式: C19H18F2N2OS
• 平均质量: 360.4208264
• 单一同位素质量: 360.11079065
• SMILES: N1(C(=O)[C@H]2N(Cc3c(F)cccc3F)C[C@@H]1C2)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@H]2C[C@@H](C1=O)N(C2)Cc1c(F)cccc1F
• InChI: InChI=1S/C19H18F2N2OS/c1-25-18-8-3-2-7-16(18)23-12-9-17(19(23)24)22(10-12)11-13-14(20)5-4-6-15(13)21/h2-8,12,17H,9-11H2,1H3/t12-,17-/m0/s1
• InChIKey: URZBCEWEGNKNNH-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[(2,6-difluorophenyl)methyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[(2,6-difluorophenyl)methyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(2,6-difluorobenzyl)-2-[2-(methylthio)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.37071
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5290818
• LogD (pH = 7.4): 3.5923784
• Log P: 3.5932481
• 摩尔折射率: 95.6131 cm^3
• 极化性: 36.45615 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.42
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3