N-{[(2S,4S)-4-fluoro-1-(2-methylfuran-3-carbonyl)pyrrolidin-2-yl]methyl}-2-methylbenzene-1-sulfonamide

• ChemBase编号: 448535
• 分子式: C18H21FN2O4S
• 平均质量: 380.4337432
• 单一同位素质量: 380.12060638
• SMILES: S(=O)(=O)(NC[C@H]1N(C(=O)c2c(occ2)C)C[C@H](C1)F)c1c(C)cccc1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ccoc1C)CNS(=O)(=O)c1ccccc1C
• InChI: InChI=1S/C18H21FN2O4S/c1-12-5-3-4-6-17(12)26(23,24)20-10-15-9-14(19)11-21(15)18(22)16-7-8-25-13(16)2/h3-8,14-15,20H,9-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: NLPSYHLXRKNSSY-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(2-methylfuran-3-carbonyl)pyrrolidin-2-yl]methyl}-2-methylbenzene-1-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(2-methylfuran-3-carbonyl)pyrrolidin-2-yl]methyl}-2-methylbenzenesulfonamide
• 别名: N-{[(2S,4S)-4-fluoro-1-(2-methyl-3-furoyl)pyrrolidin-2-yl]methyl}-2-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.184716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.964845
• LogD (pH = 7.4): 1.9642218
• Log P: 1.9648529
• 摩尔折射率: 95.6147 cm^3
• 极化性: 36.718338 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.75
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4