methyl (2S,4S)-4-(2,5-dimethoxybenzenesulfonamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 638275
• 分子式: C15H22N2O6S
• 平均质量: 358.40998
• 单一同位素质量: 358.11985743
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C15H22N2O6S/c1-17-9-10(7-12(17)15(18)23-4)16-24(19,20)14-8-11(21-2)5-6-13(14)22-3/h5-6,8,10,12,16H,7,9H2,1-4H3/t10-,12-/m0/s1
• InChIKey: XNQJFRMZANJSIS-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(2,5-dimethoxybenzenesulfonamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2,5-dimethoxybenzenesulfonamido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(2,5-dimethoxyphenyl)sulfonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.418076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17010474
• LogD (pH = 7.4): 0.28487986
• Log P: 0.29029015
• 摩尔折射率: 87.2237 cm^3
• 极化性: 35.199615 Å^3
• 极化表面积: 94.17 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: 7
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.77
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 6