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

• ChemBase编号: 508961
• 分子式: C18H16ClFN2O
• 平均质量: 330.7838432
• 单一同位素质量: 330.09351904
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1ccc(Cl)cc1)c1c(F)cccc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C18H16ClFN2O/c19-13-7-5-12(6-8-13)10-21-11-14-9-17(21)18(23)22(14)16-4-2-1-3-15(16)20/h1-8,14,17H,9-11H2/t14-,17-/m0/s1
• InChIKey: MUBPAIWZRSEQEW-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[(4-chlorophenyl)methyl]-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[(4-chlorophenyl)methyl]-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(4-chlorobenzyl)-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): 3.2050078
• LogD (pH = 7.4): 3.4227533
• Log P: 3.4263737
• 摩尔折射率: 87.4426 cm^3
• 极化性: 33.76599 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: 4.67
• LOG S: -3.25
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3