(1R,3S,5S)-8-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 595649
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C15H18N4O3S/c20-11-5-9-1-2-10(6-11)19(9)14(21)13-4-3-12(22-13)7-23-15-16-8-17-18-15/h3-4,8-11,20H,1-2,5-7H2,(H,16,17,18)/t9-,10+,11+
• InChIKey: UOMJMJJPEMHHSH-URLYPYJESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20714583
• LogD (pH = 7.4): -0.2208694
• Log P: -0.20678964
• 摩尔折射率: 88.0229 cm^3
• 极化性: 32.625717 Å^3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.59
• LOG S: -1.59
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4