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

• ChemBase编号: 326621
• 分子式: C27H26F2N4OS
• 平均质量: 492.5833464
• 单一同位素质量: 492.17953891
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c(F)cccc2)C1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H26F2N4OS/c28-20-8-5-6-18(14-20)12-13-30-26(34)25-15-21(17-33(25)16-19-7-1-2-9-22(19)29)35-27-31-23-10-3-4-11-24(23)32-27/h1-11,14,21,25H,12-13,15-17H2,(H,30,34)(H,31,32)/t21-,25-/m0/s1
• InChIKey: RPTRRWQPJXTKNR-OFVILXPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9961076
• LogD (pH = 7.4): 5.2722707
• Log P: 5.3829923
• 摩尔折射率: 134.9236 cm^3
• 极化性: 52.93301 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: 5.74
• LOG S: -6.88
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8