1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methylphenoxy)ethan-1-one

• ChemBase编号: 609604
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)COc2ccc(cc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-18-7-11-22(12-8-18)27-17-23(26)25-15-20-9-10-21(16-25)24(14-20)13-19-5-3-2-4-6-19/h2-8,11-12,20-21H,9-10,13-17H2,1H3/t20-,21-/m1/s1
• InChIKey: JFJJFOCTXUMEKG-NHCUHLMSSA-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-(4-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methylphenoxy)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-[(4-methylphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.569273
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.74545103
• LogD (pH = 7.4): 2.5027523
• Log P: 3.5890677
• 摩尔折射率: 107.7467 cm^3
• 极化性: 42.06776 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.03
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5