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

• ChemBase编号: 785301
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C22H28N4O/c23-10-9-17-4-3-5-18(12-17)13-25-14-19-7-8-20(25)16-26(15-19)22(27)21-6-1-2-11-24-21/h1-6,11-12,19-20H,7-10,13-16,23H2/t19-,20-/m1/s1
• InChIKey: IRQOXNCLKJSPFJ-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6733975
• LogD (pH = 7.4): -1.1884297
• Log P: 1.9955246
• 摩尔折射率: 108.1134 cm^3
• 极化性: 41.801735 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.7
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5