N-{[(2S,4S)-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}butane-1-sulfonamide

• ChemBase编号: 614909
• 分子式: C16H24FN3O4S
• 平均质量: 373.4428632
• 单一同位素质量: 373.14715548
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNS(=O)(=O)CCCC)noc(c1)C1CC1
• Canonical SMILES: CCCCS(=O)(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1noc(c1)C1CC1)F
• InChI: InChI=1S/C16H24FN3O4S/c1-2-3-6-25(22,23)18-9-13-7-12(17)10-20(13)16(21)14-8-15(24-19-14)11-4-5-11/h8,11-13,18H,2-7,9-10H2,1H3/t12-,13-/m0/s1
• InChIKey: VVCCJWRFMRCGFM-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}butane-1-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}butane-1-sulfonamide
• 别名: N-({(2S,4S)-1-[(5-cyclopropylisoxazol-3-yl)carbonyl]-4-fluoropyrrolidin-2-yl}methyl)butane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.352793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84690773
• LogD (pH = 7.4): 0.8464845
• Log P: 0.84691316
• 摩尔折射率: 90.1719 cm^3
• 极化性: 34.937775 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.18
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7