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

• ChemBase编号: 448048
• 分子式: C26H23F3N4OS
• 平均质量: 496.5472296
• 单一同位素质量: 496.15446704
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(c(c1)F)F)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C26H23F3N4OS/c27-18-5-7-20(8-6-18)35-21-12-24(33(16-21)14-17-4-9-22(28)23(29)11-17)26(34)30-13-19-15-32-10-2-1-3-25(32)31-19/h1-11,15,21,24H,12-14,16H2,(H,30,34)/t21-,24+/m1/s1
• InChIKey: HWHHGXOTGQNSHU-QPPBQGQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.906986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.843783
• LogD (pH = 7.4): 4.085948
• Log P: 4.1343
• 摩尔折射率: 131.3574 cm^3
• 极化性: 49.428543 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.43
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7