(1S,5R)-6-(pyridin-2-ylmethyl)-3-(3,3,4,4-tetrafluorobutyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 672592
• 分子式: C17H23F4N3
• 平均质量: 345.3782328
• 单一同位素质量: 345.18281063
• SMILES: N1([C@H]2CN(CCC(C(F)F)(F)F)C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: FC(C(CCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)(F)F)F
• InChI: InChI=1S/C17H23F4N3/c18-16(19)17(20,21)6-8-23-9-13-4-5-15(12-23)24(10-13)11-14-3-1-2-7-22-14/h1-3,7,13,15-16H,4-6,8-12H2/t13-,15+/m0/s1
• InChIKey: MWQUUPGPRNHDEA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(3,3,4,4-tetrafluorobutyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(3,3,4,4-tetrafluorobutyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-(3,3,4,4-tetrafluorobutyl)-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): -0.60106236
• LogD (pH = 7.4): 1.355874
• Log P: 2.6329293
• 摩尔折射率: 83.4733 cm^3
• 极化性: 32.071415 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -0.93
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6