2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 326883
• 分子式: C9H14FN5OS2
• 平均质量: 291.3687632
• 单一同位素质量: 291.06238031
• SMILES: s1c(nnc1N)SCC(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: Nc1nnc(s1)SCC(=O)NC[C@@H]1C[C@@H](CN1)F
• InChI: InChI=1S/C9H14FN5OS2/c10-5-1-6(12-2-5)3-13-7(16)4-17-9-15-14-8(11)18-9/h5-6,12H,1-4H2,(H2,11,14)(H,13,16)/t5-,6-/m0/s1
• InChIKey: HSLXJRHBEVWUMN-WDSKDSINSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.957579
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6594787
• LogD (pH = 7.4): -2.1399662
• Log P: -0.65597874
• 摩尔折射率: 70.3076 cm^3
• 极化性: 26.25752 Å^3
• 极化表面积: 92.93 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: 4
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.32
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5