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

• ChemBase编号: 706360
• 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)NC(C)C)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CC(=O)NC(C)C)c1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-15(2)24-22(27)14-25-13-18-12-20(25)23(28)26(18)19-11-17(9-10-21(19)29-3)16-7-5-4-6-8-16/h4-11,15,18,20H,12-14H2,1-3H3,(H,24,27)/t18-,20-/m0/s1
• InChIKey: XUHWZIMCWQGXSF-ICSRJNTNSA-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-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
• 别名: N-isopropyl-2-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.089386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0119414
• LogD (pH = 7.4): 2.1113806
• Log P: 2.1128078
• 摩尔折射率: 111.3791 cm^3
• 极化性: 44.68375 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.53
• LOG S: -5.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6