5-{3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 336241
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)C(=O)CCC1(NC(=O)CC1)Cc1sccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C23H29N3O2S/c1-25-13-14-26(20(17-25)18-6-3-2-4-7-18)22(28)10-12-23(11-9-21(27)24-23)16-19-8-5-15-29-19/h2-8,15,20H,9-14,16-17H2,1H3,(H,24,27)/t20-,23?/m1/s1
• InChIKey: WBOMJYQHUITYEE-PPUHSXQSSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-{3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• 别名: 5-{3-[(2S)-4-methyl-2-phenyl-1-piperazinyl]-3-oxopropyl}-5-(2-thienylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.318408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0768805
• LogD (pH = 7.4): 2.4540725
• Log P: 2.6053686
• 摩尔折射率: 115.6731 cm^3
• 极化性: 44.995495 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.64
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6