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

• ChemBase编号: 708185
• 分子式: C18H15ClF2N2O
• 平均质量: 348.7743064
• 单一同位素质量: 348.08409723
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cc(c(cc1)F)F)c1c(Cl)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1Cl)CN2Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H15ClF2N2O/c19-13-3-1-2-4-16(13)23-12-8-17(18(23)24)22(10-12)9-11-5-6-14(20)15(21)7-11/h1-7,12,17H,8-10H2/t12-,17-/m0/s1
• InChIKey: CLYQLFZVVKRPOJ-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.36129
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4986188
• LogD (pH = 7.4): 3.5681136
• Log P: 3.5690756
• 摩尔折射率: 87.659 cm^3
• 极化性: 33.501396 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: 4.32
• LOG S: -3.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3