(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 417720
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)OC)[C@@H](C2)C1)C(=O)c1nc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1ccc2c(n1)cccc2)OC
• InChI: InChI=1S/C23H21N3O4/c1-29-16-8-10-21(30-2)19(12-16)26-15-11-20(23(26)28)25(13-15)22(27)18-9-7-14-5-3-4-6-17(14)24-18/h3-10,12,15,20H,11,13H2,1-2H3/t15-,20-/m0/s1
• InChIKey: QPPLKYUOWGFTAH-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2,5-dimethoxyphenyl)-5-(2-quinolinylcarbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.101881
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2643812
• LogD (pH = 7.4): 2.264385
• Log P: 2.2643852
• 摩尔折射率: 109.2262 cm^3
• 极化性: 43.356796 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.74
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 2