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

• ChemBase编号: 629984
• 分子式: C22H19FN2O2
• 平均质量: 362.3968632
• 单一同位素质量: 362.14305608
• SMILES: N1(C(=O)[C@H]2N(Cc3c4c(ccc3O)cccc4)C[C@@H]1C2)c1c(F)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1F)CN2Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C22H19FN2O2/c23-18-7-3-4-8-19(18)25-15-11-20(22(25)27)24(12-15)13-17-16-6-2-1-5-14(16)9-10-21(17)26/h1-10,15,20,26H,11-13H2/t15-,20-/m0/s1
• InChIKey: SPZKYJGKTAZAEH-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.54933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8201756
• LogD (pH = 7.4): 3.2520425
• Log P: 3.3090935
• 摩尔折射率: 101.0689 cm^3
• 极化性: 39.98866 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -3.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3