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

• ChemBase编号: 360312
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: c1(nccs1)C(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)NC(c1nccs1)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O2S/c1-18(24-26-15-16-31-24)27-22(29)11-13-25(14-12-23(30)28-25)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,15-16,18H,11-14,17H2,1H3,(H,27,29)(H,28,30)
• InChIKey: VVDBKMTYEQXVEN-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-(1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.16422
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5097044
• LogD (pH = 7.4): 3.5098708
• Log P: 3.5098734
• 摩尔折射率: 122.2213 cm^3
• 极化性: 48.74582 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.28
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8