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

• ChemBase编号: 555871
• 分子式: C22H23FN4OS
• 平均质量: 410.5076232
• 单一同位素质量: 410.1576606
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(F)cc1)C(=O)NC1CC1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23FN4OS/c23-15-7-5-14(6-8-15)12-27-13-17(11-20(27)21(28)24-16-9-10-16)29-22-25-18-3-1-2-4-19(18)26-22/h1-8,16-17,20H,9-13H2,(H,24,28)(H,25,26)/t17-,20+/m1/s1
• InChIKey: OOOUILKGLADRMR-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435259
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0654113
• LogD (pH = 7.4): 3.511854
• Log P: 3.6927204
• 摩尔折射率: 112.5508 cm^3
• 极化性: 44.802055 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.94
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6