(1R,3S,5S)-8-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 572282
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c12c(cnn1cc(CN1[C@H]3C[C@@H](C[C@@H]1CC3)O)cn2)c1ccccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H22N4O/c25-18-8-16-6-7-17(9-18)23(16)12-14-10-21-20-19(11-22-24(20)13-14)15-4-2-1-3-5-15/h1-5,10-11,13,16-18,25H,6-9,12H2/t16-,17+,18+
• InChIKey: RBJHUPGEZHPFHU-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.160741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72650605
• LogD (pH = 7.4): 1.035871
• Log P: 2.084986
• 摩尔折射率: 108.0582 cm^3
• 极化性: 38.77847 Å^3
• 极化表面积: 53.66 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -0.99
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3