(1R,5R)-3-(pyridine-2-carbonyl)-6-(3,3,4,4-tetrafluorobutyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 625320
• 分子式: C17H21F4N3O
• 平均质量: 359.3617528
• 单一同位素质量: 359.16207519
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(CCC(C(F)F)(F)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)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)6-8-23-9-12-4-5-13(23)11-24(10-12)15(25)14-3-1-2-7-22-14/h1-3,7,12-13,16H,4-6,8-11H2/t12-,13-/m1/s1
• InChIKey: XEWDJKKMPINFSQ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(pyridine-2-carbonyl)-6-(3,3,4,4-tetrafluorobutyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(pyridine-2-carbonyl)-6-(3,3,4,4-tetrafluorobutyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2-pyridinylcarbonyl)-6-(3,3,4,4-tetrafluorobutyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14633729
• LogD (pH = 7.4): 1.8412877
• Log P: 2.2939034
• 摩尔折射率: 83.9526 cm^3
• 极化性: 31.688599 Å^3

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.06