(2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 331842
• 分子式: C22H28ClN3OS
• 平均质量: 417.99522
• 单一同位素质量: 417.16416121
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(SC)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)SC
• InChI: InChI=1S/C22H28ClN3OS/c1-3-24-22(27)21-12-19(25-13-16-7-9-20(28-2)10-8-16)15-26(21)14-17-5-4-6-18(23)11-17/h4-11,19,21,25H,3,12-15H2,1-2H3,(H,24,27)/t19-,21-/m0/s1
• InChIKey: HEVDNFKKDMFKCJ-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-ethyl-4-{[4-(methylthio)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.898061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7914523
• LogD (pH = 7.4): 2.1419766
• Log P: 3.918657
• 摩尔折射率: 119.3654 cm^3
• 极化性: 46.772293 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 4.54
• LOG S: -3.88
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6