(1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 590557
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Fc1cnccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H21FN4O/c20-18-9-22-7-5-17(18)19(25)24-12-15-3-4-16(24)13-23(11-15)10-14-2-1-6-21-8-14/h1-2,5-9,15-16H,3-4,10-13H2/t15-,16+/m0/s1
• InChIKey: OKWDVJKSWDZKLW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-fluoroisonicotinoyl)-3-(3-pyridinylmethyl)-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): -0.9179665
• LogD (pH = 7.4): 0.73843443
• Log P: 1.1202742
• 摩尔折射率: 93.3165 cm^3
• 极化性: 35.42843 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: 4
• 质子供体: 0
• Log P: -0.51
• LOG S: -1.26
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3