(2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 734766
• 分子式: C28H27F3N4O2S
• 平均质量: 540.5997896
• 单一同位素质量: 540.18068178
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cccc(c1)C(F)(F)F)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C28H27F3N4O2S/c1-37-22-8-10-23(11-9-22)38-24-14-25(27(36)32-15-21-17-34-12-3-2-7-26(34)33-21)35(18-24)16-19-5-4-6-20(13-19)28(29,30)31/h2-13,17,24-25H,14-16,18H2,1H3,(H,32,36)/t24-,25+/m1/s1
• InChIKey: VAFXIHSKZHSLEO-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(4-methoxyphenyl)sulfanyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)thio]-1-[3-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.128952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8669093
• LogD (pH = 7.4): 4.34531
• Log P: 4.4263716
• 摩尔折射率: 143.1451 cm^3
• 极化性: 53.89406 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 5.27
• LOG S: -6.64
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7