(1R,5R)-3-(3-fluoropyridin-2-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 818458
• 分子式: C15H22FN3
• 平均质量: 263.3536832
• 单一同位素质量: 263.17977594
• SMILES: N1(c2ncccc2F)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncccc1F
• InChI: InChI=1S/C15H22FN3/c1-2-8-18-9-12-5-6-13(18)11-19(10-12)15-14(16)4-3-7-17-15/h3-4,7,12-13H,2,5-6,8-11H2,1H3/t12-,13-/m1/s1
• InChIKey: UPBAIQKGYHVUPF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3-fluoropyridin-2-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(3-fluoropyridin-2-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(3-fluoropyridin-2-yl)-6-propyl-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): -0.1521407
• LogD (pH = 7.4): 1.5438856
• Log P: 2.8973129
• 摩尔折射率: 76.0037 cm^3
• 极化性: 28.707207 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.7
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3