3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide

• ChemBase编号: 606405
• 分子式: C27H30N2O2S
• 平均质量: 446.6043
• 单一同位素质量: 446.20279921
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NC(Cc2sccc2)C)CCC1=O
• Canonical SMILES: CC(Cc1cccs1)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O2S/c1-20(18-24-8-5-17-32-24)28-25(30)13-15-27(16-14-26(31)29-27)19-21-9-11-23(12-10-21)22-6-3-2-4-7-22/h2-12,17,20H,13-16,18-19H2,1H3,(H,28,30)(H,29,31)
• InChIKey: LPUYXFSZSBRGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[1-methyl-2-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.377217
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.827267
• LogD (pH = 7.4): 4.8272676
• Log P: 4.8272676
• 摩尔折射率: 129.3661 cm^3
• 极化性: 51.481518 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 4.59
• LOG S: -5.14
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 9