(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide

• ChemBase编号: 732500
• 分子式: C23H26FN3OS3
• 平均质量: 475.6654432
• 单一同位素质量: 475.12220369
• SMILES: n1c2c(sc1C)ccc(NC(=O)[C@H]1N(C[C@@H](C1)Sc1ccc(F)cc1)CCCSC)c2
• Canonical SMILES: CSCCCN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3OS3/c1-15-25-20-12-17(6-9-22(20)30-15)26-23(28)21-13-19(14-27(21)10-3-11-29-2)31-18-7-4-16(24)5-8-18/h4-9,12,19,21H,3,10-11,13-14H2,1-2H3,(H,26,28)/t19-,21+/m1/s1
• InChIKey: HQVCPOLHNQOQFB-CTNGQTDRSA-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-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[3-(methylthio)propyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.905195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.596276
• LogD (pH = 7.4): 4.3146086
• Log P: 4.82127
• 摩尔折射率: 131.2503 cm^3
• 极化性: 51.293587 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.09
• LOG S: -6.87
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7