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

• ChemBase编号: 419546
• 分子式: C23H31N3
• 平均质量: 349.51234
• 单一同位素质量: 349.25179801
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)CCN)Cc1ccccc1
• Canonical SMILES: NCCc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H31N3/c24-13-12-19-6-8-21(9-7-19)14-25-15-22-10-11-23(18-25)26(17-22)16-20-4-2-1-3-5-20/h1-9,22-23H,10-18,24H2/t22-,23+/m0/s1
• InChIKey: QWPNZZOKVQRTRQ-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.81
• LOG S: -3.14
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 110.3132 cm^3
• 极化性: 43.316395 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
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7693388
• LogD (pH = 7.4): 0.06180714
• Log P: 3.470751