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

• ChemBase编号: 611387
• 分子式: C23H27FN4OS
• 平均质量: 426.5500832
• 单一同位素质量: 426.18896072
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)C(C)C)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H27FN4OS/c1-15(2)28-14-18(30-23-26-19-8-3-4-9-20(19)27-23)13-21(28)22(29)25-11-10-16-6-5-7-17(24)12-16/h3-9,12,15,18,21H,10-11,13-14H2,1-2H3,(H,25,29)(H,26,27)/t18-,21-/m0/s1
• InChIKey: UNZFNTWAUFOVTF-RXVVDRJESA-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-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-N-[2-(3-fluorophenyl)ethyl]-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.436092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.995874
• LogD (pH = 7.4): 3.7373679
• Log P: 4.2892003
• 摩尔折射率: 119.262 cm^3
• 极化性: 47.376602 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.77
• LOG S: -5.58
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6