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

• ChemBase编号: 507783
• 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)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H26N4O2/c1-27-21-22-10-14(11-23-21)12-25-13-18(16-3-2-4-17(26)9-16)20-19(25)15-5-7-24(20)8-6-15/h2-4,9-11,15,18-20,26H,5-8,12-13H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: KCLZYVNAYPOYTP-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0724945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2028958
• LogD (pH = 7.4): 0.45237297
• Log P: 1.8004267
• 摩尔折射率: 104.7034 cm^3
• 极化性: 40.462814 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.09
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4