3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[phenyl(pyridin-4-yl)methyl]propanamide

• ChemBase编号: 699824
• 分子式: C32H31N3O2
• 平均质量: 489.60744
• 单一同位素质量: 489.24162725
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NC(c2ccncc2)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(NC(c1ccncc1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C32H31N3O2/c36-29(34-31(27-9-5-2-6-10-27)28-17-21-33-22-18-28)15-19-32(20-16-30(37)35-32)23-24-11-13-26(14-12-24)25-7-3-1-4-8-25/h1-14,17-18,21-22,31H,15-16,19-20,23H2,(H,34,36)(H,35,37)
• InChIKey: YJHXOYYHMUNUGE-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-[phenyl(pyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[phenyl(pyridin-4-yl)methyl]propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[phenyl(4-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.3096485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.669433
• LogD (pH = 7.4): 4.7741547
• Log P: 4.7757177
• 摩尔折射率: 145.3179 cm^3
• 极化性: 57.888428 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 4.35
• LOG S: -5.58
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 9