N-{[(2S,4S)-4-fluoro-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 784887
• 分子式: C18H22FN3O3S
• 平均质量: 379.4489832
• 单一同位素质量: 379.1365908
• SMILES: N1(C(=O)c2n(ccc2)C)[C@@H](C[C@@H](C1)F)CNS(=O)(=O)Cc1ccccc1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1cccn1C)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H22FN3O3S/c1-21-9-5-8-17(21)18(23)22-12-15(19)10-16(22)11-20-26(24,25)13-14-6-3-2-4-7-14/h2-9,15-16,20H,10-13H2,1H3/t15-,16-/m0/s1
• InChIKey: ZKLGBSLEIGYZDF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-2-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]pyrrolidin-2-yl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.043937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0973111
• LogD (pH = 7.4): 1.0964497
• Log P: 1.0973222
• 摩尔折射率: 97.0308 cm^3
• 极化性: 37.61884 Å^3
• 极化表面积: 71.41 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: 3
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.14
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5