1-(4-fluorophenyl)-4-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]butane-1,4-dione

• ChemBase编号: 728259
• 分子式: C18H22FNO3
• 平均质量: 319.3705832
• 单一同位素质量: 319.15837179
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FNO3/c1-23-18-13-2-3-14(18)11-20(10-13)17(22)9-8-16(21)12-4-6-15(19)7-5-12/h4-7,13-14,18H,2-3,8-11H2,1H3/t13-,14+,18+
• InChIKey: CGFGHZZLTTXXSX-UOIKSKOESA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.015212
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5949746
• LogD (pH = 7.4): 1.5949749
• Log P: 1.5949749
• 摩尔折射率: 84.6922 cm^3
• 极化性: 32.616055 Å^3
• 极化表面积: 46.61 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: 2.07
• LOG S: -3.3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5