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

• ChemBase编号: 681446
• 分子式: C25H21FN2O2
• 平均质量: 400.4448432
• 单一同位素质量: 400.15870614
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(F)cccc1)C(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1F)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H21FN2O2/c26-20-13-7-8-14-21(20)28-19-15-22(24(28)29)27(16-19)25(30)23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,19,22-23H,15-16H2/t19-,22-/m0/s1
• InChIKey: GZOGOQIJKXGNHU-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1076565
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8358803
• LogD (pH = 7.4): 3.8358803
• Log P: 3.8358803
• 摩尔折射率: 111.6878 cm^3
• 极化性: 42.99932 Å^3
• 极化表面积: 40.62 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: 4.55
• LOG S: -4.45
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4