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

• ChemBase编号: 589801
• 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(CCCn1nc(cc1C)C)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C14H25N3O3S/c1-4-16(13-9-21(19,20)10-14(13)18)6-5-7-17-12(3)8-11(2)15-17/h8,13-14,18H,4-7,9-10H2,1-3H3/t13-,14-/m0/s1
• InChIKey: SIJTYMAUKMZKDN-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5257344
• LogD (pH = 7.4): -0.988296
• Log P: -0.7427615
• 摩尔折射率: 93.5702 cm^3
• 极化性: 32.78334 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.17
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6