(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-chloro-6-fluorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 529951
• 分子式: C22H24ClFN4OS
• 平均质量: 446.9685632
• 单一同位素质量: 446.13433831
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c(F)cccc1Cl
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1c(F)cccc1Cl)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H24ClFN4OS/c1-13(2)25-21(29)20-10-14(30-22-26-18-8-3-4-9-19(18)27-22)11-28(20)12-15-16(23)6-5-7-17(15)24/h3-9,13-14,20H,10-12H2,1-2H3,(H,25,29)(H,26,27)/t14-,20-/m0/s1
• InChIKey: PQLHYLRFERTWJP-XOBRGWDASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-chloro-6-fluorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-chloro-6-fluorophenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(2-chloro-6-fluorobenzyl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.755539
• LogD (pH = 7.4): 4.5729966
• Log P: 4.6045837
• 摩尔折射率: 119.3118 cm^3
• 极化性: 47.40562 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.05
• LOG S: -5.38
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5