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

• ChemBase编号: 732229
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CC(=O)N(CC)C)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: CCN(C(=O)CN1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1)C
• InChI: InChI=1S/C23H27N3O3/c1-4-24(2)22(27)15-25-14-18-13-20(25)23(28)26(18)19-12-17(10-11-21(19)29-3)16-8-6-5-7-9-16/h5-12,18,20H,4,13-15H2,1-3H3/t18-,20-/m0/s1
• InChIKey: CSPKCSUUTTYYKE-ICSRJNTNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.340082
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7828804
• LogD (pH = 7.4): 1.9178851
• Log P: 1.9199089
• 摩尔折射率: 111.857 cm^3
• 极化性: 44.68375 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.61
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6