(1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[2-(4-methylphenoxy)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 529086
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)COc1ccc(cc1)C)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)COc1ccc(cc1)C)C
• InChI: InChI=1S/C22H24N2O4/c1-14-4-7-17(8-5-14)28-13-21(25)23-12-16-11-19(23)22(26)24(16)18-10-15(2)6-9-20(18)27-3/h4-10,16,19H,11-13H2,1-3H3/t16-,19-/m0/s1
• InChIKey: QXQOVDTVTDISTB-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[2-(4-methylphenoxy)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[2-(4-methylphenoxy)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-methoxy-5-methylphenyl)-5-[(4-methylphenoxy)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.097623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5681233
• LogD (pH = 7.4): 2.5681233
• Log P: 2.5681233
• 摩尔折射率: 104.5877 cm^3
• 极化性: 40.492195 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 4.78
• LOG S: -3.5
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4