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

• ChemBase编号: 851755
• 分子式: C14H25N3O3S
• 平均质量: 315.4316
• 单一同位素质量: 315.16166268
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1n[nH]c(c1)C(C)(C)C)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)Cc1cc([nH]n1)C(C)(C)C
• InChI: InChI=1S/C14H25N3O3S/c1-5-17(11-8-21(19,20)9-12(11)18)7-10-6-13(16-15-10)14(2,3)4/h6,11-12,18H,5,7-9H2,1-4H3,(H,15,16)/t11-,12-/m0/s1
• InChIKey: GGDRCBYXRDJHLK-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.501101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.058582053
• LogD (pH = 7.4): 0.20964254
• Log P: 0.21195275
• 摩尔折射率: 82.2924 cm^3
• 极化性: 32.93475 Å^3
• 极化表面积: 86.29 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: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.36
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5