(1S,5R)-3-(3-fluoropyridin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 675980
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: N1(C(=O)[C@@H]2CN(c3c(F)cncc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1ccncc1F
• InChI: InChI=1S/C18H19FN4O/c19-16-9-20-8-6-17(16)22-10-13-4-5-15(12-22)23(18(13)24)11-14-3-1-2-7-21-14/h1-3,6-9,13,15H,4-5,10-12H2/t13-,15+/m0/s1
• InChIKey: ZHSJDBNFKMLWKM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-fluoropyridin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-fluoropyridin-4-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-fluoro-4-pyridinyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66378933
• LogD (pH = 7.4): 1.3186123
• Log P: 1.3522615
• 摩尔折射率: 88.0243 cm^3
• 极化性: 33.424366 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3