3-[(2R,3R,6R)-5-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 615344
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H28N4O2/c1-28-14-20-23-10-15(11-24-20)12-26-13-19(17-3-2-4-18(27)9-17)22-21(26)16-5-7-25(22)8-6-16/h2-4,9-11,16,19,21-22,27H,5-8,12-14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: WAWSVTYDZHNQMC-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5328683
• LogD (pH = 7.4): 0.16869044
• Log P: 1.5711435
• 摩尔折射率: 109.372 cm^3
• 极化性: 42.308647 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.82
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5