(1S,5R)-6-(5-fluoropentyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 778058
• 分子式: C19H28F2N2
• 平均质量: 322.4358264
• 单一同位素质量: 322.22205535
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCCCCF)Cc1ccc(F)cc1
• Canonical SMILES: FCCCCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H28F2N2/c20-10-2-1-3-11-23-14-17-6-9-19(23)15-22(13-17)12-16-4-7-18(21)8-5-16/h4-5,7-8,17,19H,1-3,6,9-15H2/t17-,19+/m0/s1
• InChIKey: CXMFIOOHCNIZHK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-fluoropentyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-fluoropentyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(5-fluoropentyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.03472814
• LogD (pH = 7.4): 2.2204926
• Log P: 3.697431
• 摩尔折射率: 91.3998 cm^3
• 极化性: 35.191204 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.52
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7