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

• ChemBase编号: 527024
• 分子式: C25H34N4O4S
• 平均质量: 486.62686
• 单一同位素质量: 486.23007659
• SMILES: n1c(csc1C)CN1CCN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N2CCN(CC2)Cc2csc(n2)C)CCC(=O)N1
• InChI: InChI=1S/C25H34N4O4S/c1-18-26-20(17-34-18)16-28-10-12-29(13-11-28)24(31)7-9-25(8-6-23(30)27-25)15-19-4-5-21(32-2)22(14-19)33-3/h4-5,14,17H,6-13,15-16H2,1-3H3,(H,27,30)
• InChIKey: JGCFBRNRVVQQHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0515995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9356745
• LogD (pH = 7.4): 1.1765809
• Log P: 1.1807071
• 摩尔折射率: 131.0559 cm^3
• 极化性: 50.951653 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -1.68
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7