(3S,4S)-3-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino}-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 741709
• 分子式: C13H23N3O3S
• 平均质量: 301.40502
• 单一同位素质量: 301.14601261
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1n[nH]c(c1)C(C)(C)C)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(Cc1cc([nH]n1)C(C)(C)C)C
• InChI: InChI=1S/C13H23N3O3S/c1-13(2,3)12-5-9(14-15-12)6-16(4)10-7-20(18,19)8-11(10)17/h5,10-11,17H,6-8H2,1-4H3,(H,14,15)/t10-,11-/m1/s1
• InChIKey: LXTHFLISFOIUHN-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.501487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23877506
• LogD (pH = 7.4): -0.14617363
• Log P: -0.1448552
• 摩尔折射率: 77.5438 cm^3
• 极化性: 31.101374 Å^3
• 极化表面积: 86.29 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: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -0.55
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4