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

• ChemBase编号: 820280
• 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)CC(=O)NC)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: CNC(=O)CN1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-22-20(25)13-23-12-16-11-18(23)21(26)24(16)17-10-15(8-9-19(17)27-2)14-6-4-3-5-7-14/h3-10,16,18H,11-13H2,1-2H3,(H,22,25)/t16-,18-/m0/s1
• InChIKey: CGUYDDDRSXVLDR-WMZOPIPTSA-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-methylacetamide
• IUPAC传统名: 2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylacetamide
• 别名: 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: 15.182787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2568979
• LogD (pH = 7.4): 1.338282
• Log P: 1.3394248
• 摩尔折射率: 102.2117 cm^3
• 极化性: 40.996067 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5