2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide

• ChemBase编号: 654872
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CC(=O)N(C)C)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CC(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-23(2)21(26)14-24-13-17-12-19(24)22(27)25(17)18-11-16(9-10-20(18)28-3)15-7-5-4-6-8-15/h4-11,17,19H,12-14H2,1-3H3/t17-,19-/m0/s1
• InChIKey: DJWORMLOXAYYCH-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.340082
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4388897
• LogD (pH = 7.4): 1.5612942
• Log P: 1.5631008
• 摩尔折射率: 107.1084 cm^3
• 极化性: 42.839783 Å^3

Provided by Chembridge

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.05