3-[(2R,3R,6R)-5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 663725
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H28N4O/c1-2-25-13-15(11-22-25)12-24-14-19(17-4-3-5-18(26)10-17)21-20(24)16-6-8-23(21)9-7-16/h3-5,10-11,13,16,19-21,26H,2,6-9,12,14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: UDAUJOPTHRZXQN-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-[(1-ethylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 10.14835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2077519
• LogD (pH = 7.4): 0.2606349
• Log P: 1.9191607
• 摩尔折射率: 115.2819 cm^3
• 极化性: 40.14081 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.4
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4