N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase编号: 387848
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: N1C(Cc2cscc2)(CCC(=O)NC(CCn2cncc2)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1cncc1)CCC1(CCC(=O)N1)Cc1cscc1
• InChI: InChI=1S/C24H28N4O2S/c29-22(6-10-24(11-7-23(30)27-24)16-19-9-15-31-17-19)26-21(20-4-2-1-3-5-20)8-13-28-14-12-25-18-28/h1-5,9,12,14-15,17-18,21H,6-8,10-11,13,16H2,(H,26,29)(H,27,30)
• InChIKey: RGTPPVHBFNUVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[3-(imidazol-1-yl)-1-phenylpropyl]-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• 别名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.1506815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8362027
• LogD (pH = 7.4): 2.300377
• Log P: 2.3690202
• 摩尔折射率: 121.6377 cm^3
• 极化性: 46.925766 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.96
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 10