(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3,4-difluorophenyl)methyl]-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 653623
• 分子式: C27H25F3N4OS
• 平均质量: 510.5738096
• 单一同位素质量: 510.1701171
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1cc(c(cc1)F)F)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1)F)F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H25F3N4OS/c28-19-5-3-4-17(12-19)10-11-31-26(35)25-14-20(36-27-32-23-6-1-2-7-24(23)33-27)16-34(25)15-18-8-9-21(29)22(30)13-18/h1-9,12-13,20,25H,10-11,14-16H2,(H,31,35)(H,32,33)/t20-,25-/m0/s1
• InChIKey: OSAQUJZFSIASGY-CPJSRVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3,4-difluorophenyl)methyl]-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3,4-difluorophenyl)methyl]-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(3,4-difluorobenzyl)-N-[2-(3-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.434889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5095534
• LogD (pH = 7.4): 5.4778705
• Log P: 5.5256944
• 摩尔折射率: 135.14 cm^3
• 极化性: 52.605015 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.81
• LOG S: -7.06
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8