(1S,5R)-3-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 764921
• 分子式: C17H24ClFN2
• 平均质量: 310.8372632
• 单一同位素质量: 310.16120468
• SMILES: c1(CN2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(F)cccc1Cl
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H24ClFN2/c1-2-8-21-10-13-6-7-14(21)11-20(9-13)12-15-16(18)4-3-5-17(15)19/h3-5,13-14H,2,6-12H2,1H3/t13-,14+/m0/s1
• InChIKey: LPWQPDVRFJAZHT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-chloro-6-fluorobenzyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.36033913
• LogD (pH = 7.4): 2.3380191
• Log P: 3.9579253
• 摩尔折射率: 86.766 cm^3
• 极化性: 33.698635 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.33
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4