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

• ChemBase编号: 390969
• 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)CCC(=O)NC)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: CNC(=O)CCN1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-23-21(26)10-11-24-14-17-13-19(24)22(27)25(17)18-12-16(8-9-20(18)28-2)15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13-14H2,1-2H3,(H,23,26)/t17-,19-/m0/s1
• InChIKey: CCPFNKWBJDEXHF-HKUYNNGSSA-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]-N-methylpropanamide
• IUPAC传统名: 3-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpropanamide
• 别名: 3-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.397975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51669604
• LogD (pH = 7.4): 1.522476
• Log P: 1.5764376
• 摩尔折射率: 106.9111 cm^3
• 极化性: 42.839783 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: 2.01
• LOG S: -3.68
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6