N-[(5-fluoro-1H-indol-2-yl)methyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 665924
• 分子式: C29H28FN3O2
• 平均质量: 469.5499232
• 单一同位素质量: 469.21655537
• SMILES: [nH]1c(cc2c1ccc(c2)F)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(NCc1cc2c([nH]1)ccc(c2)F)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H28FN3O2/c30-24-10-11-26-23(16-24)17-25(32-26)19-31-27(34)12-14-29(15-13-28(35)33-29)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-11,16-17,32H,12-15,18-19H2,(H,31,34)(H,33,35)
• InChIKey: BUOUWXXHTNDRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.34805
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.370615
• LogD (pH = 7.4): 4.370615
• Log P: 4.370615
• 摩尔折射率: 134.3724 cm^3
• 极化性: 54.00727 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 4.8
• LOG S: -5.43
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 8