2-(3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 555557
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN2O2/c24-21-7-4-18(5-8-21)13-25-14-20-6-9-22(17-25)26(16-20)15-19-2-1-3-23(12-19)28-11-10-27/h1-5,7-8,12,20,22,27H,6,9-11,13-17H2/t20-,22+/m0/s1
• InChIKey: FYHLXJOKVCQKPL-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29409668
• LogD (pH = 7.4): 2.3573153
• Log P: 3.3512502
• 摩尔折射率: 110.0567 cm^3
• 极化性: 42.713158 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.18
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7