1-ethyl-3-(2-methylphenyl)-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: 544057
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccccc1C
• InChI: InChI=1S/C26H29N3O4/c1-3-28-24(32)13-26(25(28)33,20-8-5-4-7-17(20)2)12-23(31)27-14-18-11-19(16-27)21-9-6-10-22(30)29(21)15-18/h4-10,18-19H,3,11-16H2,1-2H3
• InChIKey: RQQGPULBZBOQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylphenyl)-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: 1-ethyl-3-(2-methylphenyl)-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: 1-ethyl-3-(2-methylphenyl)-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: 18.601593
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0109992
• LogD (pH = 7.4): 1.0109997
• Log P: 1.0109997
• 摩尔折射率: 126.2553 cm^3
• 极化性: 47.396877 Å^3
• 极化表面积: 78.0 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.21
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 3