2-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 842409
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H24ClN3O/c22-19-6-3-16(4-7-19)10-21(26)25-14-18-5-8-20(25)15-24(13-18)12-17-2-1-9-23-11-17/h1-4,6-7,9,11,18,20H,5,8,10,12-15H2/t18-,20+/m0/s1
• InChIKey: HPBAOMNVWVOKIO-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-chlorophenyl)acetyl]-3-(3-pyridinylmethyl)-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): 0.37552947
• LogD (pH = 7.4): 2.1312633
• Log P: 2.7794547
• 摩尔折射率: 104.1132 cm^3
• 极化性: 40.57137 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4