(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 616238
• 分子式: C29H27FN4OS2
• 平均质量: 530.6792832
• 单一同位素质量: 530.16103172
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1F)Sc1nc2c([nH]1)cccc2)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C29H27FN4OS2/c1-33(17-21-14-19-8-3-7-13-27(19)36-21)28(35)26-15-22(18-34(26)16-20-9-2-4-10-23(20)30)37-29-31-24-11-5-6-12-25(24)32-29/h2-14,22,26H,15-18H2,1H3,(H,31,32)/t22-,26+/m1/s1
• InChIKey: QXTQMAZHXUBLQD-GJZUVCINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8807178
• LogD (pH = 7.4): 6.0914726
• Log P: 6.183769
• 摩尔折射率: 147.9731 cm^3
• 极化性: 59.462765 Å^3
• 极化表面积: 52.23 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: 6.66
• LOG S: -6.96
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7