(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 329388
• 分子式: C27H23F4N3OS2
• 平均质量: 545.6146328
• 单一同位素质量: 545.12186725
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1C(F)(F)F)C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C27H23F4N3OS2/c1-16-32-23-12-19(8-11-25(23)36-16)33-26(35)24-13-21(37-20-9-6-18(28)7-10-20)15-34(24)14-17-4-2-3-5-22(17)27(29,30)31/h2-12,21,24H,13-15H2,1H3,(H,33,35)/t21-,24+/m1/s1
• InChIKey: SYPYTLIXZLFPLZ-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[2-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.904768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2057266
• LogD (pH = 7.4): 6.33911
• Log P: 6.415355
• 摩尔折射率: 139.9993 cm^3
• 极化性: 53.29298 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 7.51
• LOG S: -7.7
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6