(3S,4S)-3-hydroxy-4-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 454512
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S1(=O)(=O)C[C@@H](n2nnc(c2)c2cc3c(cc2OC)CCC3)[C@@H](C1)O
• Canonical SMILES: COc1cc2CCCc2cc1c1nnn(c1)[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C16H19N3O4S/c1-23-16-6-11-4-2-3-10(11)5-12(16)13-7-19(18-17-13)14-8-24(21,22)9-15(14)20/h5-7,14-15,20H,2-4,8-9H2,1H3/t14-,15-/m1/s1
• InChIKey: AFRZWPJODXSNIK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2,3-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.488756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99310815
• LogD (pH = 7.4): 0.9931086
• Log P: 0.9931089
• 摩尔折射率: 98.6615 cm^3
• 极化性: 35.832027 Å^3
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.14
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 3