2-[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-benzylacetamide

• ChemBase编号: 620359
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(CC(=O)NCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22(24-13-18-7-3-1-4-8-18)17-25-14-19-11-12-21(25)16-26(15-19)23(28)20-9-5-2-6-10-20/h1-10,19,21H,11-17H2,(H,24,27)/t19-,21-/m1/s1
• InChIKey: GPTLFXHCSMRIET-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-benzylacetamide
• IUPAC传统名: 2-[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-benzylacetamide
• 别名: 2-[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-N-benzylacetamide

理论计算性质

JChem

• Acid pKa: 15.242031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89981556
• LogD (pH = 7.4): 2.1897764
• Log P: 2.3076339
• 摩尔折射率: 110.2174 cm^3
• 极化性: 42.44719 Å^3
• 极化表面积: 52.65 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: 2.22
• LOG S: -3.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5