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

• ChemBase编号: 734996
• 分子式: C19H18F2N2O2
• 平均质量: 344.3552264
• 单一同位素质量: 344.13363427
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(cc(cc1)OC)F)c1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F
• InChI: InChI=1S/C19H18F2N2O2/c1-25-14-7-6-12(16(21)9-14)10-22-11-13-8-18(22)19(24)23(13)17-5-3-2-4-15(17)20/h2-7,9,13,18H,8,10-11H2,1H3/t13-,18-/m0/s1
• InChIKey: GUYWQNUHVPSMSW-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.334536
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6810799
• LogD (pH = 7.4): 2.8055184
• Log P: 2.8073597
• 摩尔折射率: 89.3174 cm^3
• 极化性: 34.11547 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -2.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3