2-(3-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 597182
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O2/c25-20-6-4-18(5-7-20)22-16-27(23-19-8-10-26(11-9-19)24(22)23)15-17-2-1-3-21(14-17)29-13-12-28/h1-7,14,19,22-24,28H,8-13,15-16H2/t22-,23+,24+/m0/s1
• InChIKey: ZCWZZHLGRKAOIJ-RBZQAINGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5468945
• LogD (pH = 7.4): 0.6499907
• Log P: 3.1465497
• 摩尔折射率: 112.6209 cm^3
• 极化性: 43.749504 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.36
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6