3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 355041
• 分子式: C24H24ClN3O4
• 平均质量: 453.91806
• 单一同位素质量: 453.14553394
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C24H24ClN3O4/c1-26-21(30)10-24(23(26)32,17-5-2-3-6-18(17)25)11-22(31)27-12-15-9-16(14-27)19-7-4-8-20(29)28(19)13-15/h2-8,15-16H,9-14H2,1H3
• InChIKey: SWBOIVPYRPDHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-methyl-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.58943
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7448145
• LogD (pH = 7.4): 0.744815
• Log P: 0.744815
• 摩尔折射率: 121.2703 cm^3
• 极化性: 45.70321 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.88
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 3