(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 513347
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CCCOc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C17H23FN2O2/c1-19-15-6-3-13(17(19)21)11-20(12-15)9-2-10-22-16-7-4-14(18)5-8-16/h4-5,7-8,13,15H,2-3,6,9-12H2,1H3/t13-,15+/m0/s1
• InChIKey: FDACQJWCVGABOI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(4-fluorophenoxy)propyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(4-fluorophenoxy)propyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5113735
• LogD (pH = 7.4): -0.04857145
• Log P: 1.7945505
• 摩尔折射率: 83.1668 cm^3
• 极化性: 32.20915 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.49
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5