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

• ChemBase编号: 522459
• 分子式: C19H19FN2O
• 平均质量: 310.3653632
• 单一同位素质量: 310.14814146
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(C)cccc1)c1c(F)cccc1
• Canonical SMILES: Cc1ccccc1CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C19H19FN2O/c1-13-6-2-3-7-14(13)11-21-12-15-10-18(21)19(23)22(15)17-9-5-4-8-16(17)20/h2-9,15,18H,10-12H2,1H3/t15-,18-/m0/s1
• InChIKey: TVIIHYOHOIXKTL-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.334581
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3836648
• LogD (pH = 7.4): 3.2941992
• Log P: 3.3357503
• 摩尔折射率: 87.679 cm^3
• 极化性: 33.6476 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.41
• LOG S: -2.44
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3