(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

• ChemBase编号: 5884
• 分子式: C15H28N2O4S
• 平均质量: 332.45882
• 单一同位素质量: 332.17697839
• SMILES: S=C(N1[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC2)NCCCCCCCC
• Canonical SMILES: CCCCCCCCNC(=S)N1[C@@H]2OC[C@H]1[C@H]([C@@H]([C@H]2O)O)O
• InChI: InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1
• InChIKey: LFSNQOFOMJLHIW-MEBFFEOJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
• IUPAC传统名: (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
• 别名: (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

登记号

• PubChem SID: 99444731; 160969311
• PubChem CID: 24963032

理论计算性质

JChem

• Acid pKa: 12.492903
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.4038421
• LogD (pH = 7.4): 1.4038388
• Log P: 1.4038525
• 摩尔折射率: 87.502 cm^3
• 极化性: 35.18674 Å^3
• 极化表面积: 85.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.31
• LOG S: -2.62
• 溶解度: 8.05e-01 g/l

详细说明

DrugBank - DB08260

Drug information: experimental