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

• ChemBase编号: 686202
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-17-20-8-6-18(7-9-20)12-23(27)25-15-21-10-11-22(25)16-24(14-21)13-19-4-2-1-3-5-19/h1-9,21-22,26H,10-17H2/t21-,22+/m0/s1
• InChIKey: FMPMKRVYAOAMOU-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33448276
• LogD (pH = 7.4): 1.3947451
• Log P: 2.6257327
• 摩尔折射率: 108.2812 cm^3
• 极化性: 42.08007 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.44
• LOG S: -3.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5