3-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanamide

• ChemBase编号: 857781
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCC(=O)N)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CCC(=O)N)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-27-19-8-7-15(14-5-3-2-4-6-14)11-17(19)24-16-12-18(21(24)26)23(13-16)10-9-20(22)25/h2-8,11,16,18H,9-10,12-13H2,1H3,(H2,22,25)/t16-,18-/m0/s1
• InChIKey: CBSSOQCKGSIVHT-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.757257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33438152
• LogD (pH = 7.4): 1.3038944
• Log P: 1.3527615
• 摩尔折射率: 102.0144 cm^3
• 极化性: 40.996067 Å^3
• 极化表面积: 75.87 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: 1.35
• LOG S: -3.02
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6