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

• ChemBase编号: 858264
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H26N4O2/c1-2-19-23-11-16(12-24-19)22(28)26-13-18(15-4-3-5-17(27)10-15)21-20(26)14-6-8-25(21)9-7-14/h3-5,10-12,14,18,20-21,27H,2,6-9,13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: WXJROVIYKAZLRH-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.455454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12162733
• LogD (pH = 7.4): 1.6017236
• Log P: 1.9651369
• 摩尔折射率: 107.8746 cm^3
• 极化性: 41.09425 Å^3
• 极化表面积: 69.56 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: 1.03
• LOG S: -2.26
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3