1-(4-methoxyphenyl)-6,6-dimethyl-4-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperazin-2-one

• ChemBase编号: 418981
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2ncccc2)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O4/c1-24(2)16-27(15-22(30)28(24)19-7-9-20(32-3)10-8-19)23(31)17-12-21(29)26(13-17)14-18-6-4-5-11-25-18/h4-11,17H,12-16H2,1-3H3
• InChIKey: WRPOHNDIEFZQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-{[5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): 0.39548007
• Log P: 0.3957076
• 摩尔折射率: 117.8186 cm^3
• 极化性: 45.81575 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.2637205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37802127

Provided by Chembridge

• Log P: 3.93
• LOG S: -1.57
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0