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

• ChemBase编号: 575710
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: N1(C(=O)[C@H]2N(Cc3c(n[nH]c3)c3ccc(cc3)OC)C[C@@H]1C2)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C22H21FN4O2/c1-29-17-8-6-14(7-9-17)21-15(11-24-25-21)12-26-13-16-10-20(26)22(28)27(16)19-5-3-2-4-18(19)23/h2-9,11,16,20H,10,12-13H2,1H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: AJIPISAHZNOVRP-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.3849444
• LogD (pH = 7.4): 2.9850671
• Log P: 3.0019174
• 摩尔折射率: 107.5526 cm^3
• 极化性: 42.15302 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.526675
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.89
• LOG S: -3.41
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1