(1R,3S,5S)-8-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 439607
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1oc(Sc2ncccn2)cc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C16H19N3O2S/c20-13-8-11-2-3-12(9-13)19(11)10-14-4-5-15(21-14)22-16-17-6-1-7-18-16/h1,4-7,11-13,20H,2-3,8-10H2/t11-,12+,13+
• InChIKey: LEUREHROMKEBIB-ITGUQSILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.160737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57901543
• LogD (pH = 7.4): 1.180514
• Log P: 1.8515966
• 摩尔折射率: 86.145 cm^3
• 极化性: 33.500954 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 1.1
• LOG S: -1.45
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4