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

• ChemBase编号: 476182
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)S(=O)(=O)C)N
• InChI: InChI=1S/C14H21N3O3S/c1-16-14(18)13-7-11(15)9-17(13)8-10-3-5-12(6-4-10)21(2,19)20/h3-6,11,13H,7-9,15H2,1-2H3,(H,16,18)/t11-,13+/m1/s1
• InChIKey: KMYFUBVLIJZSLG-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(4-methanesulfonylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(4-methanesulfonylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-[4-(methylsulfonyl)benzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.824762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8854456
• LogD (pH = 7.4): -2.551864
• Log P: -0.98715776
• 摩尔折射率: 81.6695 cm^3
• 极化性: 32.741425 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -1.83
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4