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

• ChemBase编号: 618481
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n12c(cc(n1)CN1[C@H]3C[C@@H](C[C@@H]1CC3)O)CN(Cc1oc(cc1)CCC)CC2
• Canonical SMILES: CCCc1ccc(o1)CN1CCn2c(C1)cc(n2)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C22H32N4O2/c1-2-3-21-6-7-22(28-21)15-24-8-9-26-19(14-24)10-16(23-26)13-25-17-4-5-18(25)12-20(27)11-17/h6-7,10,17-18,20,27H,2-5,8-9,11-15H2,1H3/t17-,18+,20+
• InChIKey: VRHBEMWKRCIEIJ-RUYXUALKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-({5-[(5-propylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-({5-[(5-propylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-({5-[(5-propyl-2-furyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-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: 1
• LogD (pH = 5.5): -0.49439612
• LogD (pH = 7.4): 1.5141985
• Log P: 1.9086108
• 摩尔折射率: 121.317 cm^3
• 极化性: 42.53872 Å^3
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.85
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 6