(2S,4R)-4-amino-1-[(5-chlorothiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 741465
• 分子式: C11H16ClN3OS
• 平均质量: 273.78224
• 单一同位素质量: 273.07026083
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1sc(cc1)Cl
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)Cl)N
• InChI: InChI=1S/C11H16ClN3OS/c1-14-11(16)9-4-7(13)5-15(9)6-8-2-3-10(12)17-8/h2-3,7,9H,4-6,13H2,1H3,(H,14,16)/t7-,9+/m1/s1
• InChIKey: LQTZVPLKKUOCST-APPZFPTMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(5-chlorothiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(5-chlorothiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(5-chloro-2-thienyl)methyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.521834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1389592
• LogD (pH = 7.4): -1.0817024
• Log P: 0.8554557
• 摩尔折射率: 68.5205 cm^3
• 极化性: 27.369215 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.54
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3