2-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 744138
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C22H22N2O2/c25-21-12-11-17(16-7-2-1-3-8-16)18(21)15-22(26)24-14-6-10-20(24)19-9-4-5-13-23-19/h1-5,7-9,13,20H,6,10-12,14-15H2
• InChIKey: AEIZMSHCGDNRQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}-3-phenyl-2-cyclopenten-1-one

理论计算性质

JChem

• Acid pKa: 17.087214
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.909388
• LogD (pH = 7.4): 2.9234781
• Log P: 2.923661
• 摩尔折射率: 100.5756 cm^3
• 极化性: 38.935543 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.7
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4