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

• ChemBase编号: 716642
• 分子式: C23H30ClN3O2S
• 平均质量: 448.0212
• 单一同位素质量: 447.1747259
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1ccc(SC)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1ccc(cc1)SC
• InChI: InChI=1S/C23H30ClN3O2S/c1-29-12-11-25-23(28)22-13-19(26-14-17-7-9-20(30-2)10-8-17)16-27(22)15-18-5-3-4-6-21(18)24/h3-10,19,22,26H,11-16H2,1-2H3,(H,25,28)/t19-,22-/m0/s1
• InChIKey: QLEZRUJRNKLBIH-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.772916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3936676
• LogD (pH = 7.4): 1.7384871
• Log P: 3.5148735
• 摩尔折射率: 125.6603 cm^3
• 极化性: 49.30617 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: 4.3
• LOG S: -3.61
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8