(2S,4S)-4-(3-chlorobenzamido)-1-methyl-N-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide

• ChemBase编号: 620181
• 分子式: C17H24ClN3O2S
• 平均质量: 369.90936
• 单一同位素质量: 369.1277757
• SMILES: N1([C@H](C(=O)NCCCSC)C[C@H](NC(=O)c2cc(Cl)ccc2)C1)C
• Canonical SMILES: CSCCCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C17H24ClN3O2S/c1-21-11-14(10-15(21)17(23)19-7-4-8-24-2)20-16(22)12-5-3-6-13(18)9-12/h3,5-6,9,14-15H,4,7-8,10-11H2,1-2H3,(H,19,23)(H,20,22)/t14-,15-/m0/s1
• InChIKey: FSJFXDHAUGRZRB-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3-chlorobenzamido)-1-methyl-N-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(3-chlorobenzamido)-1-methyl-N-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(3-chlorobenzoyl)amino]-1-methyl-N-[3-(methylthio)propyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.354044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60651225
• LogD (pH = 7.4): 1.6701748
• Log P: 1.7333627
• 摩尔折射率: 99.8097 cm^3
• 极化性: 38.52963 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.94
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7