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

• ChemBase编号: 674153
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: N1(C(=O)[C@H]2N(Cc3c(n[nH]c3)c3ccccc3)C[C@@H]1C2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H19ClN4O/c22-17-8-4-5-9-18(17)26-16-10-19(21(26)27)25(13-16)12-15-11-23-24-20(15)14-6-2-1-3-7-14/h1-9,11,16,19H,10,12-13H2,(H,23,24)/t16-,19-/m0/s1
• InChIKey: PKJSZGOZLYVYMV-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.474647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0907395
• LogD (pH = 7.4): 3.608049
• Log P: 3.6209314
• 摩尔折射率: 105.6778 cm^3
• 极化性: 41.86855 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: 4.01
• LOG S: -3.64
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4