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

• ChemBase编号: 413656
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1oc(nn1)c1ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1[C@H]2C[C@@H](C1=O)N(C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H17ClN4O2/c21-14-7-4-8-15(9-14)25-16-10-17(20(25)26)24(11-16)12-18-22-23-19(27-18)13-5-2-1-3-6-13/h1-9,16-17H,10-12H2/t16-,17-/m0/s1
• InChIKey: JOTHVQQDGPMDTL-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.385994
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2069297
• LogD (pH = 7.4): 2.3606892
• Log P: 2.363048
• 摩尔折射率: 112.5804 cm^3
• 极化性: 39.49816 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.18
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4