4-[3-(2-benzyl-5-oxopyrrolidin-2-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 384287
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2ccccc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCC1(CCC(=O)N1)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O4/c1-33-22-9-5-8-21(16-22)18-28-14-15-29(19-25(28)32)24(31)11-13-26(12-10-23(30)27-26)17-20-6-3-2-4-7-20/h2-9,16H,10-15,17-19H2,1H3,(H,27,30)
• InChIKey: CCSHVBLCWGUOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-benzyl-5-oxopyrrolidin-2-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[3-(2-benzyl-5-oxopyrrolidin-2-yl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[3-(2-benzyl-5-oxo-2-pyrrolidinyl)propanoyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.261715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5747972
• LogD (pH = 7.4): 1.5747973
• Log P: 1.5747973
• 摩尔折射率: 125.1469 cm^3
• 极化性: 48.550053 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -1.85
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7