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

• ChemBase编号: 315171
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: N1(C(=O)Cc2cc(ccc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O/c1-18-6-5-9-20(12-18)13-23(26)25-16-21-10-11-22(17-25)24(15-21)14-19-7-3-2-4-8-19/h2-9,12,21-22H,10-11,13-17H2,1H3/t21-,22-/m1/s1
• InChIKey: YXQRJIJGIIFAOM-FGZHOGPDSA-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-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-methylphenyl)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-[(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.94588673
• LogD (pH = 7.4): 2.6749878
• Log P: 3.906504
• 摩尔折射率: 106.5065 cm^3
• 极化性: 41.415558 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.22
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4