1-(3-methoxyphenyl)-4-{3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl}piperazin-2-one

• ChemBase编号: 553501
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2sccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C23H27N3O4S/c1-30-18-5-2-4-17(14-18)26-12-11-25(16-22(26)29)21(28)8-10-23(9-7-20(27)24-23)15-19-6-3-13-31-19/h2-6,13-14H,7-12,15-16H2,1H3,(H,24,27)
• InChIKey: OJMOEMMMMMYZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-{3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl}piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-{3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl}piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-{3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.898139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4211638
• LogD (pH = 7.4): 1.4211639
• Log P: 1.421164
• 摩尔折射率: 117.3122 cm^3
• 极化性: 45.38988 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: 3.15
• LOG S: -2.67
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6