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

• ChemBase编号: 313899
• 分子式: C23H30FN3
• 平均质量: 367.5028032
• 单一同位素质量: 367.2423762
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3/c24-22-8-5-19(6-9-22)13-26-14-21-7-10-23(17-26)27(16-21)15-20-3-1-18(2-4-20)11-12-25/h1-6,8-9,21,23H,7,10-17,25H2/t21-,23+/m0/s1
• InChIKey: XGBAXMBUYAHRGY-JTHBVZDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5205634
• LogD (pH = 7.4): 0.27929124
• Log P: 3.613453
• 摩尔折射率: 110.5296 cm^3
• 极化性: 42.889168 Å^3
• 极化表面积: 32.5 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.31
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6