N-{[(2S,4S)-1-[ethyl(methyl)sulfamoyl]-4-fluoropyrrolidin-2-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 556434
• 分子式: C13H25FN4O4S
• 平均质量: 352.4254032
• 单一同位素质量: 352.15805452
• SMILES: S(=O)(=O)(N1[C@@H](C[C@@H](C1)F)CNC(=O)N1CCOCC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1C[C@H](C[C@H]1CNC(=O)N1CCOCC1)F)C
• InChI: InChI=1S/C13H25FN4O4S/c1-3-16(2)23(20,21)18-10-11(14)8-12(18)9-15-13(19)17-4-6-22-7-5-17/h11-12H,3-10H2,1-2H3,(H,15,19)/t11-,12-/m0/s1
• InChIKey: BJCIVHPSIBIOKY-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-[ethyl(methyl)sulfamoyl]-4-fluoropyrrolidin-2-yl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-{[(2S,4S)-1-[ethyl(methyl)sulfamoyl]-4-fluoropyrrolidin-2-yl]methyl}morpholine-4-carboxamide
• 别名: N-[((2S,4S)-1-{[ethyl(methyl)amino]sulfonyl}-4-fluoropyrrolidin-2-yl)methyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.499044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6136652
• LogD (pH = 7.4): -1.6136642
• Log P: -1.613664
• 摩尔折射率: 82.9522 cm^3
• 极化性: 33.00456 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.63
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3