(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 482229
• 分子式: C26H23F3N4OS
• 平均质量: 496.5472296
• 单一同位素质量: 496.15446704
• SMILES: N1(Cc2c(F)cccc2F)[C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1c(F)cccc1F)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C26H23F3N4OS/c27-17-7-9-19(10-8-17)35-20-12-24(33(15-20)16-21-22(28)4-3-5-23(21)29)26(34)30-13-18-14-32-11-2-1-6-25(32)31-18/h1-11,14,20,24H,12-13,15-16H2,(H,30,34)/t20-,24+/m1/s1
• InChIKey: ACWFTPFEDDBFPQ-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,6-difluorobenzyl)-4-[(4-fluorophenyl)thio]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.907143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.992685
• LogD (pH = 7.4): 4.103876
• Log P: 4.1343
• 摩尔折射率: 131.3574 cm^3
• 极化性: 49.43038 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: 4.9
• LOG S: -6.21
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7