methyl (2S,4S)-1-methyl-4-[4-(1H-pyrazol-1-yl)benzenesulfonamido]pyrrolidine-2-carboxylate

• ChemBase编号: 518507
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N[C@H]1C[C@H](N(C1)C)C(=O)OC)c1ccc(n2nccc2)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H20N4O4S/c1-19-11-12(10-15(19)16(21)24-2)18-25(22,23)14-6-4-13(5-7-14)20-9-3-8-17-20/h3-9,12,15,18H,10-11H2,1-2H3/t12-,15-/m0/s1
• InChIKey: ZTDACPREBQIGTC-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-[4-(1H-pyrazol-1-yl)benzenesulfonamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-[4-(pyrazol-1-yl)benzenesulfonamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-({[4-(1H-pyrazol-1-yl)phenyl]sulfonyl}amino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.662708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53730613
• LogD (pH = 7.4): 0.6889178
• Log P: 0.6914512
• 摩尔折射率: 92.659 cm^3
• 极化性: 37.171246 Å^3
• 极化表面积: 93.53 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: 2.03
• LOG S: -2.58
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5