N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methyl-1,3-benzothiazole-6-sulfonamide

• ChemBase编号: 429786
• 分子式: C13H16FN3O2S2
• 平均质量: 329.4134432
• 单一同位素质量: 329.06679699
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)C)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C13H16FN3O2S2/c1-8-17-12-3-2-11(5-13(12)20-8)21(18,19)16-7-10-4-9(14)6-15-10/h2-3,5,9-10,15-16H,4,6-7H2,1H3/t9-,10-/m0/s1
• InChIKey: GVJXLMWMCSAHIK-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methyl-1,3-benzothiazole-6-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methyl-1,3-benzothiazole-6-sulfonamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-methyl-1,3-benzothiazole-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.736629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7948287
• LogD (pH = 7.4): -0.08809613
• Log P: 0.75648874
• 摩尔折射率: 78.1854 cm^3
• 极化性: 32.415413 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.48
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3