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

• ChemBase编号: 654239
• 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(c2sccc2)CC)CCC1=O
• Canonical SMILES: CCC(c1cccs1)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O2S/c1-2-23(24-9-6-18-32-24)28-25(30)14-16-27(17-15-26(31)29-27)19-20-10-12-22(13-11-20)21-7-4-3-5-8-21/h3-13,18,23H,2,14-17,19H2,1H3,(H,28,30)(H,29,31)
• InChIKey: CKKNHAVOCSPQIU-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)propyl]propanamide
• IUPAC传统名: 3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[1-(thiophen-2-yl)propyl]propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[1-(2-thienyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.110038
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.0611286
• LogD (pH = 7.4): 5.0611286
• Log P: 5.0611286
• 摩尔折射率: 129.0247 cm^3
• 极化性: 51.481056 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.98
• LOG S: -5.03
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8