3-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]phenol

• ChemBase编号: 575490
• 分子式: C22H22F2N2O2
• 平均质量: 384.4190864
• 单一同位素质量: 384.16493439
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H22F2N2O2/c23-18-6-2-5-16(19(18)24)17-12-26(22(28)14-3-1-4-15(27)11-14)20-13-7-9-25(10-8-13)21(17)20/h1-6,11,13,17,20-21,27H,7-10,12H2/t17-,20+,21+/m0/s1
• InChIKey: OUDPSUCXBJCKJT-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.824203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6481693
• LogD (pH = 7.4): 3.0186608
• Log P: 3.084576
• 摩尔折射率: 102.3918 cm^3
• 极化性: 38.62621 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2