methyl (2S,4S)-4-(4-ethanesulfonamidobenzamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 747925
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)cc1)CC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(cc1)NS(=O)(=O)CC
• InChI: InChI=1S/C16H23N3O5S/c1-4-25(22,23)18-12-7-5-11(6-8-12)15(20)17-13-9-14(16(21)24-3)19(2)10-13/h5-8,13-14,18H,4,9-10H2,1-3H3,(H,17,20)/t13-,14-/m0/s1
• InChIKey: QIRNWROKPDZZPW-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(4-ethanesulfonamidobenzamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(4-ethanesulfonamidobenzamido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-({4-[(ethylsulfonyl)amino]benzoyl}amino)-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.210546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7700461
• LogD (pH = 7.4): -0.28528202
• Log P: -0.26762143
• 摩尔折射率: 92.7734 cm^3
• 极化性: 36.691174 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.57
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6