1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-methoxyphenoxy)ethan-1-one

• ChemBase编号: 529180
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)COc2cc(OC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-27-21-8-5-9-22(12-21)28-17-23(26)25-15-19-10-11-20(16-25)24(14-19)13-18-6-3-2-4-7-18/h2-9,12,19-20H,10-11,13-17H2,1H3/t19-,20-/m1/s1
• InChIKey: HYJASZWTIXNQIR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-methoxyphenoxy)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-[(3-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.569202
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07435836
• LogD (pH = 7.4): 1.8316596
• Log P: 2.917975
• 摩尔折射率: 109.1687 cm^3
• 极化性: 42.809147 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.05
• LOG S: -4.58
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6