3-[(2R,3R,6R)-5-(5-methylpyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 489773
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1ncc(nc1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H24N4O2/c1-13-10-23-18(11-22-13)21(27)25-12-17(15-3-2-4-16(26)9-15)20-19(25)14-5-7-24(20)8-6-14/h2-4,9-11,14,17,19-20,26H,5-8,12H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: GKTZWUWPCPIESB-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(5-methylpyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-(5-methylpyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(5-methylpyrazin-2-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.454992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2286512
• LogD (pH = 7.4): 0.48253435
• Log P: 0.83168167
• 摩尔折射率: 101.8647 cm^3
• 极化性: 39.256046 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.24
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2