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

• ChemBase编号: 418437
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)Cn1nc(cc1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C21H26N4O2/c1-14-5-10-24(22-14)13-19(27)25-12-18(16-3-2-4-17(26)11-16)21-20(25)15-6-8-23(21)9-7-15/h2-5,10-11,15,18,20-21,26H,6-9,12-13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: ABPUVPCQDRZKLK-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.462214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1783955
• LogD (pH = 7.4): 0.5821921
• Log P: 1.1109569
• 摩尔折射率: 114.2823 cm^3
• 极化性: 39.901176 Å^3
• 极化表面积: 61.6 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: 2.06
• LOG S: -3.05
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3