(1R,3S,5S)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 621305
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1nn2c(c1)CNCC2
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H22N4O/c19-14-6-11-1-2-12(7-14)17(11)9-10-5-13-8-15-3-4-18(13)16-10/h5,11-12,14-15,19H,1-4,6-9H2/t11-,12+,14+
• InChIKey: AHKOQEPXDKXHSH-IMRBUKKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.160738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.505313
• LogD (pH = 7.4): -1.2160001
• Log P: -0.42580926
• 摩尔折射率: 84.7441 cm^3
• 极化性: 28.794123 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.58
• LOG S: 0.58
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 2