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

• ChemBase编号: 596034
• 分子式: C16H17FN4O4S
• 平均质量: 380.3939832
• 单一同位素质量: 380.09545426
• SMILES: S(=O)(=O)(c1cnccc1)NC[C@H]1N(C(=O)c2ncccc2O)C[C@H](C1)F
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ncccc1O)CNS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C16H17FN4O4S/c17-11-7-12(8-20-26(24,25)13-3-1-5-18-9-13)21(10-11)16(23)15-14(22)4-2-6-19-15/h1-6,9,11-12,20,22H,7-8,10H2/t11-,12-/m0/s1
• InChIKey: MSMKGKOYNIKJMG-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5089135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.40436977
• LogD (pH = 7.4): 0.16402633
• Log P: 0.4085648
• 摩尔折射率: 90.2055 cm^3
• 极化性: 35.21574 Å^3
• 极化表面积: 112.49 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: 6
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.32
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 4