(2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-phenylphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 498280
• 分子式: C29H34FN3O
• 平均质量: 459.5981632
• 单一同位素质量: 459.26859094
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NCc1ccc(cc1)c1ccccc1)NCCc1ccccc1F
• InChI: InChI=1S/C29H34FN3O/c1-21(2)33-20-26(18-28(33)29(34)31-17-16-25-10-6-7-11-27(25)30)32-19-22-12-14-24(15-13-22)23-8-4-3-5-9-23/h3-15,21,26,28,32H,16-20H2,1-2H3,(H,31,34)/t26-,28+/m1/s1
• InChIKey: CZWZYEDHDUYQIZ-IAPPQJPRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-phenylphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-biphenylylmethyl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.122514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.845035
• LogD (pH = 7.4): 3.3680375
• Log P: 5.1815586
• 摩尔折射率: 136.3281 cm^3
• 极化性: 54.356888 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.04
• LOG S: -5.32
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8