(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(2-methoxyethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 627281
• 分子式: C23H25F3N4O2S
• 平均质量: 478.5304096
• 单一同位素质量: 478.16503172
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(Cc2c(C(F)(F)F)cccc2)C1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1C(F)(F)F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H25F3N4O2S/c1-32-11-10-27-21(31)20-12-16(33-22-28-18-8-4-5-9-19(18)29-22)14-30(20)13-15-6-2-3-7-17(15)23(24,25)26/h2-9,16,20H,10-14H2,1H3,(H,27,31)(H,28,29)/t16-,20-/m0/s1
• InChIKey: SCXXNCVHZPYSRP-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(2-methoxyethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(2-methoxyethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-N-(2-methoxyethyl)-1-[2-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6188476
• LogD (pH = 7.4): 3.8243704
• Log P: 3.915327
• 摩尔折射率: 122.1404 cm^3
• 极化性: 47.541367 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.53
• LOG S: -4.75
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7