(2S,4R)-1-benzyl-N-(2-methoxyethyl)-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 862652
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(SC)cc1)Cc1ccccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)SC
• InChI: InChI=1S/C23H31N3O2S/c1-28-13-12-24-23(27)22-14-20(17-26(22)16-19-6-4-3-5-7-19)25-15-18-8-10-21(29-2)11-9-18/h3-11,20,22,25H,12-17H2,1-2H3,(H,24,27)/t20-,22+/m1/s1
• InChIKey: ZSSKZNBAULVHEI-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-benzyl-N-(2-methoxyethyl)-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-N-(2-methoxyethyl)-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-1-benzyl-N-(2-methoxyethyl)-4-{[4-(methylthio)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.494284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2830858
• LogD (pH = 7.4): 1.1306003
• Log P: 2.9108288
• 摩尔折射率: 120.8555 cm^3
• 极化性: 47.454308 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -3.01
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8