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

• ChemBase编号: 819034
• 分子式: C20H21FN2O
• 平均质量: 324.3919432
• 单一同位素质量: 324.16379152
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1ccc(cc1)CC)c1c(F)cccc1
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C20H21FN2O/c1-2-14-7-9-15(10-8-14)12-22-13-16-11-19(22)20(24)23(16)18-6-4-3-5-17(18)21/h3-10,16,19H,2,11-13H2,1H3/t16-,19-/m0/s1
• InChIKey: QKFOEEVVGPSFBZ-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.334587
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.058003
• LogD (pH = 7.4): 3.7575176
• Log P: 3.780319
• 摩尔折射率: 92.28 cm^3
• 极化性: 35.487755 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.99
• LOG S: -3.47
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3