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

• ChemBase编号: 331880
• 分子式: C27H31N3O2S
• 平均质量: 461.61894
• 单一同位素质量: 461.21369825
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CCN(Cc2cscc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)Cc1cscc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H31N3O2S/c31-25-8-11-27(28-25,18-23-6-3-5-22-4-1-2-7-24(22)23)12-9-26(32)30-15-13-29(14-16-30)19-21-10-17-33-20-21/h1-7,10,17,20H,8-9,11-16,18-19H2,(H,28,31)
• InChIKey: NFZZOXPTYBGXKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(1-naphthylmethyl)-5-{3-oxo-3-[4-(3-thienylmethyl)-1-piperazinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.508071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.149064
• LogD (pH = 7.4): 3.3183262
• Log P: 3.402639
• 摩尔折射率: 132.5586 cm^3
• 极化性: 52.50614 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -2.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7