2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 746342
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)Cn1nc(cc1C)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H28N4O2/c1-14-10-15(2)26(23-14)13-20(28)25-12-19(17-4-3-5-18(27)11-17)22-21(25)16-6-8-24(22)9-7-16/h3-5,10-11,16,19,21-22,27H,6-9,12-13H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: DUOBDHXOWIRSGK-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.462214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9804658
• LogD (pH = 7.4): 0.7817328
• Log P: 1.3105177
• 摩尔折射率: 119.432 cm^3
• 极化性: 41.663044 Å^3
• 极化表面积: 61.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.55
• 极化表面积: 61.6 Å^2