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

• ChemBase编号: 551021
• 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@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H24ClN3O/c22-20-4-2-1-3-18(20)11-21(26)25-14-17-5-6-19(25)15-24(13-17)12-16-7-9-23-10-8-16/h1-4,7-10,17,19H,5-6,11-15H2/t17-,19+/m0/s1
• InChIKey: WAJBOQYJMQWQBJ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-chlorophenyl)acetyl]-3-(4-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): 0.31309012
• LogD (pH = 7.4): 2.0784936
• Log P: 2.7794547
• 摩尔折射率: 104.1132 cm^3
• 极化性: 40.574894 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