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

• ChemBase编号: 318628
• 分子式: C21H23ClFN3O
• 平均质量: 387.8782232
• 单一同位素质量: 387.15136827
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H23ClFN3O/c22-20-9-18(23)5-4-17(20)8-21(27)26-13-16-3-6-19(26)14-25(12-16)11-15-2-1-7-24-10-15/h1-2,4-5,7,9-10,16,19H,3,6,8,11-14H2/t16-,19+/m0/s1
• InChIKey: DVKSHALOGHUOOE-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-chloro-4-fluorophenyl)acetyl]-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): 0.5419716
• LogD (pH = 7.4): 2.2938378
• Log P: 2.9221566
• 摩尔折射率: 104.3296 cm^3
• 极化性: 40.251568 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: 2.33
• LOG S: -2.72
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4