1-cyclopentyl-3-(2-fluorophenyl)-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: 357099
• 分子式: C28H30FN3O4
• 平均质量: 491.5539032
• 单一同位素质量: 491.22203468
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1c(F)cccc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C28H30FN3O4/c29-22-9-4-3-8-21(22)28(14-26(35)32(27(28)36)20-6-1-2-7-20)13-25(34)30-15-18-12-19(17-30)23-10-5-11-24(33)31(23)16-18/h3-5,8-11,18-20H,1-2,6-7,12-17H2
• InChIKey: ZYTFBEVAVUDZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-fluorophenyl)-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-cyclopentyl-3-(2-fluorophenyl)-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-cyclopentyl-3-(2-fluorophenyl)-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: 18.48331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6381737
• LogD (pH = 7.4): 1.6381742
• Log P: 1.6381742
• 摩尔折射率: 133.0951 cm^3
• 极化性: 50.12376 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: 2.15
• LOG S: -4.28
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 4