(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[2-(1H-imidazol-1-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 387178
• 分子式: C23H23F3N4OS
• 平均质量: 460.5151296
• 单一同位素质量: 460.15446704
• SMILES: N1([C@H](C(=O)NCCn2cncc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H](C[C@H]1C(=O)NCCn1ccnc1)Sc1ccc(cc1)F)F
• InChI: InChI=1S/C23H23F3N4OS/c24-17-1-4-19(5-2-17)32-20-12-22(23(31)28-8-10-29-9-7-27-15-29)30(14-20)13-16-11-18(25)3-6-21(16)26/h1-7,9,11,15,20,22H,8,10,12-14H2,(H,28,31)/t20-,22+/m1/s1
• InChIKey: YOVJTWDJTYCPCO-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[2-(1H-imidazol-1-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]-N-[2-(imidazol-1-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-difluorobenzyl)-4-[(4-fluorophenyl)thio]-N-[2-(1H-imidazol-1-yl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.498051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.158087
• LogD (pH = 7.4): 3.3563643
• Log P: 3.4489787
• 摩尔折射率: 119.3291 cm^3
• 极化性: 45.161766 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8