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

• ChemBase编号: 409978
• 分子式: C26H28N2O2S
• 平均质量: 432.57772
• 单一同位素质量: 432.18714915
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NC(c2sccc2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)NC(c1cccs1)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H28N2O2S/c1-19(23-8-5-17-31-23)27-24(29)13-15-26(16-14-25(30)28-26)18-20-9-11-22(12-10-20)21-6-3-2-4-7-21/h2-12,17,19H,13-16,18H2,1H3,(H,27,29)(H,28,30)
• InChIKey: NNPOFTHCBDVNFL-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)ethyl]propanamide
• IUPAC传统名: 3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[1-(thiophen-2-yl)ethyl]propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[1-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.380115
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.538606
• LogD (pH = 7.4): 4.538606
• Log P: 4.538606
• 摩尔折射率: 124.5007 cm^3
• 极化性: 49.635986 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.45
• LOG S: -4.78
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8