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

• ChemBase编号: 734539
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1OC)CC1(CCC(=O)N1)CCC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C28H35N3O5/c1-19-13-20(2)15-22(14-19)31-12-11-30(18-27(31)34)26(33)8-10-28(9-7-25(32)29-28)17-21-5-6-23(35-3)24(16-21)36-4/h5-6,13-16H,7-12,17-18H2,1-4H3,(H,29,32)
• InChIKey: ZPOQDLBYNJDFPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.875941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.377454
• LogD (pH = 7.4): 2.377454
• Log P: 2.377454
• 摩尔折射率: 136.8575 cm^3
• 极化性: 52.755886 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.78
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6