1-(4-ethoxy-3-methylphenyl)-4-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butane-1,4-dione

• ChemBase编号: 444972
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)C(=O)CCC(=O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C20H27NO4/c1-3-25-19-8-4-14(10-13(19)2)18(23)7-9-20(24)21-15-5-6-16(21)12-17(22)11-15/h4,8,10,15-17,22H,3,5-7,9,11-12H2,1-2H3/t15-,16+,17+
• InChIKey: VHXMBQAUAYFKJU-FVQHAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.853306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5521147
• LogD (pH = 7.4): 1.5521148
• Log P: 1.5521148
• 摩尔折射率: 95.8284 cm^3
• 极化性: 37.141277 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.05
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6