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

• ChemBase编号: 392314
• 分子式: C21H18ClFN4O
• 平均质量: 396.8452232
• 单一同位素质量: 396.11531712
• SMILES: N1(C(=O)[C@H]2N(Cc3c(n[nH]c3)c3ccc(cc3)Cl)C[C@@H]1C2)c1c(F)cccc1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C21H18ClFN4O/c22-15-7-5-13(6-8-15)20-14(10-24-25-20)11-26-12-16-9-19(26)21(28)27(16)18-4-2-1-3-17(18)23/h1-8,10,16,19H,9,11-12H2,(H,24,25)/t16-,19-/m0/s1
• InChIKey: FXZAAFLCIOICHS-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.472567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1506166
• LogD (pH = 7.4): 3.7469807
• Log P: 3.7636333
• 摩尔折射率: 105.8942 cm^3
• 极化性: 41.50765 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 4.61
• LOG S: -4.28
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4