(2S,4R)-4-amino-N-methyl-1-[(4-methylphenyl)methanesulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 575834
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@H](C1)N)Cc1ccc(cc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)Cc1ccc(cc1)C)N
• InChI: InChI=1S/C14H21N3O3S/c1-10-3-5-11(6-4-10)9-21(19,20)17-8-12(15)7-13(17)14(18)16-2/h3-6,12-13H,7-9,15H2,1-2H3,(H,16,18)/t12-,13+/m1/s1
• InChIKey: KDAGAROPNQTIHG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[(4-methylphenyl)methanesulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[(4-methylphenyl)methanesulfonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[(4-methylbenzyl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.147284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3739738
• LogD (pH = 7.4): -2.1512356
• Log P: -0.43992254
• 摩尔折射率: 80.7031 cm^3
• 极化性: 32.3233 Å^3
• 极化表面积: 92.5 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: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.73
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3