(1S,4S)-5-(2-fluorobenzoyl)-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 750982
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(ccc(c1)C)OC)C(=O)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)c1ccccc1F)C
• InChI: InChI=1S/C20H19FN2O3/c1-12-7-8-18(26-2)16(9-12)23-13-10-17(20(23)25)22(11-13)19(24)14-5-3-4-6-15(14)21/h3-9,13,17H,10-11H2,1-2H3/t13-,17-/m0/s1
• InChIKey: ZHVULRQRYOUBBJ-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(2-fluorobenzoyl)-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(2-fluorobenzoyl)-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(2-fluorobenzoyl)-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.108529
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.534675
• LogD (pH = 7.4): 2.5346746
• Log P: 2.534675
• 摩尔折射率: 94.4713 cm^3
• 极化性: 35.68356 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.26
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2