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

• ChemBase编号: 680618
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H24ClN3O/c22-20-7-2-1-5-17(20)11-21(26)25-13-16-8-9-19(15-25)24(12-16)14-18-6-3-4-10-23-18/h1-7,10,16,19H,8-9,11-15H2/t16-,19-/m1/s1
• InChIKey: PXDYSIFZUNSYPS-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(2-chlorophenyl)acetyl]-6-(2-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): 1.2253568
• LogD (pH = 7.4): 2.6736457
• Log P: 2.8609266
• 摩尔折射率: 103.591 cm^3
• 极化性: 40.57599 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