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

• ChemBase编号: 773365
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C22H30N4O/c1-3-26-13-18(15(2)23-26)12-25-14-20(17-5-4-6-19(27)11-17)22-21(25)16-7-9-24(22)10-8-16/h4-6,11,13,16,20-22,27H,3,7-10,12,14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: ZUZFVKDRDZQBLJ-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-[(1-ethyl-3-methyl-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-ethyl-3-methylpyrazol-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-3-methyl-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: 10.199682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1218807
• LogD (pH = 7.4): 0.23621936
• Log P: 2.0043085
• 摩尔折射率: 119.8734 cm^3
• 极化性: 41.903183 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: 1.88
• LOG S: -1.89
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4