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

• ChemBase编号: 517134
• 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)Cc1c(n(nc1)C)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H28N4O/c1-14-17(11-22-23(14)2)12-25-13-19(16-4-3-5-18(26)10-16)21-20(25)15-6-8-24(21)9-7-15/h3-5,10-11,15,19-21,26H,6-9,12-13H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: FYPIUVPULPLSJM-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-[(1,5-dimethyl-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-[(1,5-dimethylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(1,5-dimethyl-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: 10.229029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4322996
• LogD (pH = 7.4): -0.12522554
• Log P: 1.6892775
• 摩尔折射率: 115.683 cm^3
• 极化性: 40.061264 Å^3
• 极化表面积: 44.53 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: 1.35
• LOG S: -1.33
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 3