(3S,4S)-3-hydroxy-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 790768
• 分子式: C9H15N3O3S
• 平均质量: 245.2987
• 单一同位素质量: 245.08341236
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN([C@@H]1CS(=O)(=O)C[C@H]1O)Cc1ncc[nH]1
• InChI: InChI=1S/C9H15N3O3S/c1-12(4-9-10-2-3-11-9)7-5-16(14,15)6-8(7)13/h2-3,7-8,13H,4-6H2,1H3,(H,10,11)/t7-,8-/m1/s1
• InChIKey: MKENFJMLYSHGHT-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[(1H-imidazol-2-ylmethyl)(methyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 12.584857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.687784
• LogD (pH = 7.4): -2.0667257
• Log P: -2.040872
• 摩尔折射率: 58.117 cm^3
• 极化性: 23.867113 Å^3
• 极化表面积: 86.29 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: 5
• 质子供体: 2
• Log P: -1.38
• LOG S: 0.61
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3