{4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]phenyl}methanol

• ChemBase编号: 761690
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O2/c24-19-7-5-16(6-8-19)20-13-26(21-17-9-11-25(12-10-17)22(20)21)23(28)18-3-1-15(14-27)2-4-18/h1-8,17,20-22,27H,9-14H2/t20-,21+,22+/m0/s1
• InChIKey: DOOYGCPULUKWID-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.890985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.108700305
• LogD (pH = 7.4): 1.8737202
• Log P: 2.5835688
• 摩尔折射率: 107.0104 cm^3
• 极化性: 40.775642 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3