1-(3,5-dimethylphenyl)-4-(3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazin-2-one

• ChemBase编号: 786031
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)OC)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N1)CCC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C27H33N3O4/c1-19-14-20(2)16-22(15-19)30-13-12-29(18-26(30)33)25(32)9-11-27(10-8-24(31)28-27)17-21-4-6-23(34-3)7-5-21/h4-7,14-16H,8-13,17-18H2,1-3H3,(H,28,31)
• InChIKey: SREFTROONUXJKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.984199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5351253
• LogD (pH = 7.4): 2.5351253
• Log P: 2.5351255
• 摩尔折射率: 130.3943 cm^3
• 极化性: 50.226875 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -3.79
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6