(3R,4R)-3-[ethyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amino]-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 739898
• 分子式: C14H20N4O4S2
• 平均质量: 372.463
• 单一同位素质量: 372.09259714
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1oc(Sc2n(cnn2)C)cc1)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C14H20N4O4S2/c1-3-18(11-7-24(20,21)8-12(11)19)6-10-4-5-13(22-10)23-14-16-15-9-17(14)2/h4-5,9,11-12,19H,3,6-8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: SFFFUXZNRWITSF-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-[ethyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3R,4R)-3-[ethyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3R*,4R*)-4-[ethyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.712651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0428623
• LogD (pH = 7.4): -0.48614046
• Log P: -0.471469
• 摩尔折射率: 92.4531 cm^3
• 极化性: 36.154907 Å^3
• 极化表面积: 101.46 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: 7
• 质子供体: 1
• Log P: -0.26
• LOG S: -0.68
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 6