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

• ChemBase编号: 761404
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cnc(nc1)N(C)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C22H29N5O/c1-25(2)22-23-11-15(12-24-22)13-27-14-19(17-4-3-5-18(28)10-17)21-20(27)16-6-8-26(21)9-7-16/h3-5,10-12,16,19-21,28H,6-9,13-14H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: QQLHDMRNUJCFTP-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-{[2-(dimethylamino)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-(dimethylamino)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-(dimethylamino)pyrimidin-5-yl]methyl}octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 10.098902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0342615
• LogD (pH = 7.4): 0.551736
• Log P: 2.0423582
• 摩尔折射率: 112.6688 cm^3
• 极化性: 42.761116 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.91
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4