(2S,4S)-4-amino-N-methyl-1-[2-(4-methylphenoxy)ethanesulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 849304
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: N1(S(=O)(=O)CCOc2ccc(cc2)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)CCOc1ccc(cc1)C)N
• InChI: InChI=1S/C15H23N3O4S/c1-11-3-5-13(6-4-11)22-7-8-23(20,21)18-10-12(16)9-14(18)15(19)17-2/h3-6,12,14H,7-10,16H2,1-2H3,(H,17,19)/t12-,14-/m0/s1
• InChIKey: VCQXIEHSFLEYRC-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[2-(4-methylphenoxy)ethanesulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[2-(4-methylphenoxy)ethanesulfonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-{[2-(4-methylphenoxy)ethyl]sulfonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.9511595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4543984
• LogD (pH = 7.4): -2.2316642
• Log P: -0.52034605
• 摩尔折射率: 86.6427 cm^3
• 极化性: 34.867767 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.02
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5