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

• ChemBase编号: 562109
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C24H30N2O2/c27-14-15-28-22-9-5-4-8-20(22)16-26-17-21(18-6-2-1-3-7-18)24-23(26)19-10-12-25(24)13-11-19/h1-9,19,21,23-24,27H,10-17H2/t21-,23+,24+/m0/s1
• InChIKey: NIBKKXHZKDTOBB-QPTUXGOLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7818047
• LogD (pH = 7.4): 0.43120512
• Log P: 3.0038476
• 摩尔折射率: 112.4045 cm^3
• 极化性: 44.12313 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: 2.62
• LOG S: -3.19
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6