5-[(3,4-dimethoxyphenyl)methyl]-5-(3-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-3-oxopropyl)pyrrolidin-2-one

• ChemBase编号: 323011
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N1)CCC(=O)N1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C28H37N3O5/c1-34-23-7-5-4-6-22(23)20-30-14-16-31(17-15-30)27(33)11-13-28(12-10-26(32)29-28)19-21-8-9-24(35-2)25(18-21)36-3/h4-9,18H,10-17,19-20H2,1-3H3,(H,29,32)
• InChIKey: YNNBHYGZISHDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dimethoxyphenyl)methyl]-5-(3-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• IUPAC传统名: 5-[(3,4-dimethoxyphenyl)methyl]-5-(3-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• 别名: 5-(3,4-dimethoxybenzyl)-5-{3-[4-(2-methoxybenzyl)-1-piperazinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.099324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1018517
• LogD (pH = 7.4): 2.1059866
• Log P: 2.1597066
• 摩尔折射率: 138.3922 cm^3
• 极化性: 53.90413 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -1.79
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7