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

• ChemBase编号: 580831
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2ncccc2)CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C23H26N4O4/c1-16-12-26(15-22(29)27(16)19-7-5-8-20(11-19)31-2)23(30)17-10-21(28)25(13-17)14-18-6-3-4-9-24-18/h3-9,11,16-17H,10,12-15H2,1-2H3
• InChIKey: XAZGPJWDMNSSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.275036
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09744464
• LogD (pH = 7.4): 0.11490339
• Log P: 0.11513093
• 摩尔折射率: 113.1804 cm^3
• 极化性: 43.980488 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -1.38
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4