3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 784366
• 分子式: C22H26ClN3O
• 平均质量: 383.91434
• 单一同位素质量: 383.17644015
• SMILES: N1(C(=O)CCc2ccc(Cl)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H26ClN3O/c23-20-7-3-17(4-8-20)6-10-22(27)26-15-19-5-9-21(26)16-25(14-19)13-18-2-1-11-24-12-18/h1-4,7-8,11-12,19,21H,5-6,9-10,13-16H2/t19-,21+/m0/s1
• InChIKey: CWNCMWAUBJJUPY-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(4-chlorophenyl)propanoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8346645
• LogD (pH = 7.4): 2.5880678
• Log P: 3.2240233
• 摩尔折射率: 108.7142 cm^3
• 极化性: 42.414597 Å^3
• 极化表面积: 36.44 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: 3.23
• LOG S: -3.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5