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

• ChemBase编号: 567239
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H24FN3O2/c22-17-5-8-19(9-6-17)27-12-11-24-13-16-4-7-18(24)15-25(14-16)21(26)20-3-1-2-10-23-20/h1-3,5-6,8-10,16,18H,4,7,11-15H2/t16-,18-/m1/s1
• InChIKey: NGBBODAOWGCENQ-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37475315
• LogD (pH = 7.4): 2.1035585
• Log P: 2.6433735
• 摩尔折射率: 101.041 cm^3
• 极化性: 38.84841 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.78
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5