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

• ChemBase编号: 355060
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccncc1F)C1CCC1
• InChI: InChI=1S/C18H22FN3O2/c19-16-8-20-7-6-15(16)18(24)22-10-12-4-5-14(22)11-21(9-12)17(23)13-2-1-3-13/h6-8,12-14H,1-5,9-11H2/t12-,14+/m0/s1
• InChIKey: FWDATNSZFSYMBH-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(3-fluoropyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(3-fluoropyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(3-fluoroisonicotinoyl)-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): 1.0647031
• LogD (pH = 7.4): 1.0647323
• Log P: 1.0647327
• 摩尔折射率: 87.1322 cm^3
• 极化性: 33.11037 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.78
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2