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

• ChemBase编号: 453702
• 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)Cn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H26N4O2/c1-14-10-22-24(11-14)13-19(27)25-12-18(16-3-2-4-17(26)9-16)21-20(25)15-5-7-23(21)8-6-15/h2-4,9-11,15,18,20-21,26H,5-8,12-13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: VVSWFTUGXRAKGR-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-(4-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-(4-methylpyrazol-1-yl)ethanone
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(4-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): -0.7955615
• LogD (pH = 7.4): 0.9642532
• Log P: 1.4930084
• 摩尔折射率: 114.732 cm^3
• 极化性: 39.903805 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