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

• ChemBase编号: 480836
• 分子式: C28H26F4N4OS
• 平均质量: 542.5908528
• 单一同位素质量: 542.17634535
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c(C(F)(F)F)cccc2)C1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1C(F)(F)F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H26F4N4OS/c29-20-8-5-6-18(14-20)12-13-33-26(37)25-15-21(38-27-34-23-10-3-4-11-24(23)35-27)17-36(25)16-19-7-1-2-9-22(19)28(30,31)32/h1-11,14,21,25H,12-13,15-17H2,(H,33,37)(H,34,35)/t21-,25-/m0/s1
• InChIKey: ZWKDFALXLXXOCB-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-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-N-[2-(3-fluorophenyl)ethyl]-1-[2-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.434839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7405987
• LogD (pH = 7.4): 6.0097265
• Log P: 6.118139
• 摩尔折射率: 140.6809 cm^3
• 极化性: 54.23767 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.48
• LOG S: -7.1
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8