(3R,4R)-3-[ethyl({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino]-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 420936
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1c(Cn2nccc2)cccc1)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H23N3O3S/c1-2-19(16-12-24(22,23)13-17(16)21)10-14-6-3-4-7-15(14)11-20-9-5-8-18-20/h3-9,16-17,21H,2,10-13H2,1H3/t16-,17-/m0/s1
• InChIKey: HIVJKDPSRVHUIC-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-[ethyl({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3R,4R)-3-[ethyl({[2-(pyrazol-1-ylmethyl)phenyl]methyl})amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3R*,4R*)-4-{ethyl[2-(1H-pyrazol-1-ylmethyl)benzyl]amino}tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.712768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68212295
• LogD (pH = 7.4): 0.43957123
• Log P: 0.51357263
• 摩尔折射率: 104.0998 cm^3
• 极化性: 36.980225 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: 1.16
• LOG S: -1.73
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6