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

• ChemBase编号: 663370
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(c2nc(ncc2CC)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: CCc1cnc(nc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C22H28N4O/c1-3-15-12-23-14(2)24-22(15)26-13-19(17-5-4-6-18(27)11-17)21-20(26)16-7-9-25(21)10-8-16/h4-6,11-12,16,19-21,27H,3,7-10,13H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: FZBOEYKPOTUZSQ-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.027793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6835515
• LogD (pH = 7.4): 2.8451862
• Log P: 3.8149981
• 摩尔折射率: 108.7602 cm^3
• 极化性: 41.07948 Å^3
• 极化表面积: 52.49 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: 3.04
• LOG S: -2.87
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3