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

• ChemBase编号: 422130
• 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(C1)Cc1ccc(F)cc1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCCc1cccc(c1)F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H26F2N4OS/c28-20-10-8-19(9-11-20)16-33-17-22(35-27-31-23-6-1-2-7-24(23)32-27)15-25(33)26(34)30-13-12-18-4-3-5-21(29)14-18/h1-11,14,22,25H,12-13,15-17H2,(H,30,34)(H,31,32)/t22-,25-/m0/s1
• InChIKey: KLNDQCVKSBWRER-DHLKQENFSA-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-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(4-fluorobenzyl)-N-[2-(3-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435189
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8283467
• LogD (pH = 7.4): 5.2263474
• Log P: 5.3829923
• 摩尔折射率: 134.9236 cm^3
• 极化性: 52.93316 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: -6.86
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8