methyl (2S,4R)-4-(dimethylamino)-1-(4-acetamidobenzenesulfonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 857173
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: N1(S(=O)(=O)c2ccc(NC(=O)C)cc2)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc(cc1)NC(=O)C)N(C)C
• InChI: InChI=1S/C16H23N3O5S/c1-11(20)17-12-5-7-14(8-6-12)25(22,23)19-10-13(18(2)3)9-15(19)16(21)24-4/h5-8,13,15H,9-10H2,1-4H3,(H,17,20)/t13-,15+/m1/s1
• InChIKey: PGBZWTKRCVRRLZ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-(4-acetamidobenzenesulfonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-(4-acetamidobenzenesulfonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-{[4-(acetylamino)phenyl]sulfonyl}-4-(dimethylamino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.475408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6859287
• LogD (pH = 7.4): -0.16661587
• Log P: 0.06701913
• 摩尔折射率: 94.057 cm^3
• 极化性: 36.85747 Å^3
• 极化表面积: 96.02 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.89
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5