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

• ChemBase编号: 618682
• 分子式: C23H25ClN2O5
• 平均质量: 444.908
• 单一同位素质量: 444.14519959
• SMILES: N1(C(=O)[C@H]2N(C(=O)Cc3c(ccc(c3)OC)OC)C[C@@H]1C2)c1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cc(C)c(cc1OC)Cl)OC
• InChI: InChI=1S/C23H25ClN2O5/c1-13-7-18(21(31-4)11-17(13)24)26-15-10-19(23(26)28)25(12-15)22(27)9-14-8-16(29-2)5-6-20(14)30-3/h5-8,11,15,19H,9-10,12H2,1-4H3/t15-,19-/m0/s1
• InChIKey: MBXSMYLCMCKGMP-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11952
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6608403
• LogD (pH = 7.4): 2.6608403
• Log P: 2.6608403
• 摩尔折射率: 116.0375 cm^3
• 极化性: 44.99756 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.12
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3