(1R,5R)-3-(pyridine-3-carbonyl)-6-(3,3,4,4-tetrafluorobutyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 637706
• 分子式: C17H21F4N3O
• 平均质量: 359.3617528
• 单一同位素质量: 359.16207519
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(CCC(C(F)F)(F)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)CCC(C(F)F)(F)F
• InChI: InChI=1S/C17H21F4N3O/c18-16(19)17(20,21)5-7-23-9-12-3-4-14(23)11-24(10-12)15(25)13-2-1-6-22-8-13/h1-2,6,8,12,14,16H,3-5,7,9-11H2/t12-,14-/m1/s1
• InChIKey: SLFTXJNJTRSKCU-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(pyridine-3-carbonyl)-6-(3,3,4,4-tetrafluorobutyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(pyridine-3-carbonyl)-6-(3,3,4,4-tetrafluorobutyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(3-pyridinylcarbonyl)-6-(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): -0.26945856
• LogD (pH = 7.4): 1.4367777
• Log P: 1.9080532
• 摩尔折射率: 84.3246 cm^3
• 极化性: 31.68409 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.81
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5