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

• ChemBase编号: 505099
• 分子式: C29H27FN4OS2
• 平均质量: 530.6792832
• 单一同位素质量: 530.16103172
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(F)cc1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N(Cc1cc2c(s1)cccc2)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C29H27FN4OS2/c1-33(17-22-14-20-6-2-5-9-27(20)36-22)28(35)26-15-23(18-34(26)16-19-10-12-21(30)13-11-19)37-29-31-24-7-3-4-8-25(24)32-29/h2-14,23,26H,15-18H2,1H3,(H,31,32)/t23-,26+/m1/s1
• InChIKey: JMHMAULZIAPIQH-BVAGGSTKSA-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-[(4-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-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(1-benzothien-2-ylmethyl)-1-(4-fluorobenzyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7171445
• LogD (pH = 7.4): 6.0529933
• Log P: 6.183769
• 摩尔折射率: 147.9731 cm^3
• 极化性: 59.462914 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: -7.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7