(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 856754
• 分子式: C28H31FN2O2S
• 平均质量: 478.6213432
• 单一同位素质量: 478.20902746
• SMILES: N1([C@H](C(=O)NCc2c(OC)cccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(ccc(c1)C)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1Cc1cc(C)ccc1C)Sc1ccc(cc1)F
• InChI: InChI=1S/C28H31FN2O2S/c1-19-8-9-20(2)22(14-19)17-31-18-25(34-24-12-10-23(29)11-13-24)15-26(31)28(32)30-16-21-6-4-5-7-27(21)33-3/h4-14,25-26H,15-18H2,1-3H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: DPHKXLVGFIQSCZ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-dimethylbenzyl)-4-[(4-fluorophenyl)thio]-N-(2-methoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.722735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.500572
• LogD (pH = 7.4): 5.2468295
• Log P: 5.850292
• 摩尔折射率: 138.114 cm^3
• 极化性: 53.14945 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.42
• LOG S: -6.54
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7