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

• ChemBase编号: 525224
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1nnc(o1)C)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1nnc(o1)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O3/c1-14-23-24-21(29-14)13-25-12-17-11-19(25)22(27)26(17)18-10-16(8-9-20(18)28-2)15-6-4-3-5-7-15/h3-10,17,19H,11-13H2,1-2H3/t17-,19-/m0/s1
• InChIKey: KLFXOTUDDZTPPA-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-methoxy-3-biphenylyl)-5-[(5-methyl-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: 17.340662
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3000206
• LogD (pH = 7.4): 1.3462299
• Log P: 1.3468521
• 摩尔折射率: 108.7141 cm^3
• 极化性: 42.56279 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.57
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5