methyl (2S,4S)-1-methyl-4-(2-oxo-2H-chromene-6-sulfonamido)pyrrolidine-2-carboxylate

• ChemBase编号: 593545
• 分子式: C16H18N2O6S
• 平均质量: 366.38892
• 单一同位素质量: 366.08855731
• SMILES: S(=O)(=O)(N[C@H]1C[C@H](N(C1)C)C(=O)OC)c1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)c1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C16H18N2O6S/c1-18-9-11(8-13(18)16(20)23-2)17-25(21,22)12-4-5-14-10(7-12)3-6-15(19)24-14/h3-7,11,13,17H,8-9H2,1-2H3/t11-,13-/m0/s1
• InChIKey: ROKFGFCJZNAGCD-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-(2-oxo-2H-chromene-6-sulfonamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-(2-oxochromene-6-sulfonamido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[(2-oxo-2H-chromen-6-yl)sulfonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.196647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27529123
• LogD (pH = 7.4): 0.41304976
• Log P: 0.41574648
• 摩尔折射率: 89.7879 cm^3
• 极化性: 35.534832 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.1
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 4