5-[(3,4-dimethoxyphenyl)methyl]-5-{3-oxo-3-[3-(2-phenylacetyl)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 349780
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N2CCCC(C2)C(=O)Cc2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C29H36N2O5/c1-35-25-11-10-22(18-26(25)36-2)19-29(14-12-27(33)30-29)15-13-28(34)31-16-6-9-23(20-31)24(32)17-21-7-4-3-5-8-21/h3-5,7-8,10-11,18,23H,6,9,12-17,19-20H2,1-2H3,(H,30,33)
• InChIKey: YCLPRWFERUFUHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dimethoxyphenyl)methyl]-5-{3-oxo-3-[3-(2-phenylacetyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(3,4-dimethoxyphenyl)methyl]-5-{3-oxo-3-[3-(2-phenylacetyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(3,4-dimethoxybenzyl)-5-{3-oxo-3-[3-(phenylacetyl)-1-piperidinyl]propyl}-2-pyrrolidinone

理论计算性质

Provided by Chembridge

• Log P: 2.84
• LOG S: -3.74
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 137.7672 cm^3
• 极化性: 53.615955 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.042454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.138768
• LogD (pH = 7.4): 3.1387684
• Log P: 3.1387684