(1S,4S)-5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 411269
• 分子式: C22H21FN4OS
• 平均质量: 408.4917432
• 单一同位素质量: 408.14201053
• SMILES: N1(C(=O)[C@H]2N(Cc3c(n[nH]c3)c3ccc(cc3)F)C[C@@H]1C2)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C22H21FN4OS/c1-29-20-5-3-2-4-18(20)27-17-10-19(22(27)28)26(13-17)12-15-11-24-25-21(15)14-6-8-16(23)9-7-14/h2-9,11,17,19H,10,12-13H2,1H3,(H,24,25)/t17-,19-/m0/s1
• InChIKey: ZBKVTOSRTDDLNF-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[2-(methylthio)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.500556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1189506
• LogD (pH = 7.4): 3.7681959
• Log P: 3.7878058
• 摩尔折射率: 113.8483 cm^3
• 极化性: 44.523476 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 4.03
• LOG S: -4.0
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4