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

• ChemBase编号: 366178
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)c1cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H24N4O2/c1-26-18-10-17(21-12-22-18)24-11-16(14-3-2-4-15(25)9-14)20-19(24)13-5-7-23(20)8-6-13/h2-4,9-10,12-13,16,19-20,25H,5-8,11H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: ZICZWUZUOZHETO-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.024243
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0242246
• LogD (pH = 7.4): 1.8094893
• Log P: 2.6901555
• 摩尔折射率: 101.2703 cm^3
• 极化性: 38.229156 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.38
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3