N-{[(2S,4S)-4-fluoro-1-(5-phenoxyfuran-2-carbonyl)pyrrolidin-2-yl]methyl}methanesulfonamide

• ChemBase编号: 860400
• 分子式: C17H19FN2O5S
• 平均质量: 382.4065632
• 单一同位素质量: 382.09987094
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)[C@@H](C[C@@H](C1)F)CNS(=O)(=O)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ccc(o1)Oc1ccccc1)CNS(=O)(=O)C
• InChI: InChI=1S/C17H19FN2O5S/c1-26(22,23)19-10-13-9-12(18)11-20(13)17(21)15-7-8-16(25-15)24-14-5-3-2-4-6-14/h2-8,12-13,19H,9-11H2,1H3/t12-,13-/m0/s1
• InChIKey: JTGFNMVSJIXORV-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(5-phenoxyfuran-2-carbonyl)pyrrolidin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(5-phenoxyfuran-2-carbonyl)pyrrolidin-2-yl]methyl}methanesulfonamide
• 别名: N-{[(2S,4S)-4-fluoro-1-(5-phenoxy-2-furoyl)pyrrolidin-2-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.682011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64692086
• LogD (pH = 7.4): 0.64672244
• Log P: 0.64692336
• 摩尔折射率: 90.6464 cm^3
• 极化性: 35.862774 Å^3
• 极化表面积: 88.85 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.44
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5