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

• ChemBase编号: 522953
• 分子式: C27H26ClFN4OS
• 平均质量: 509.0379432
• 单一同位素质量: 508.14998837
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c(Cl)cccc2)C1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H26ClFN4OS/c28-22-9-2-1-7-19(22)16-33-17-21(35-27-31-23-10-3-4-11-24(23)32-27)15-25(33)26(34)30-13-12-18-6-5-8-20(29)14-18/h1-11,14,21,25H,12-13,15-17H2,(H,30,34)(H,31,32)/t21-,25+/m1/s1
• InChIKey: FBZGEDQMSYBRCF-BWKNWUBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4414673
• LogD (pH = 7.4): 5.7298393
• Log P: 5.844335
• 摩尔折射率: 139.512 cm^3
• 极化性: 55.14867 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: 6.31
• LOG S: -7.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8