1-(4-{2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy}phenyl)propan-1-one

• ChemBase编号: 620424
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)C(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C18H23NO4/c1-2-17(21)12-3-7-16(8-4-12)23-11-18(22)19-13-5-6-14(19)10-15(20)9-13/h3-4,7-8,13-15,20H,2,5-6,9-11H2,1H3/t13-,14+,15+
• InChIKey: GDJJFWQHCJWSCV-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy}phenyl)propan-1-one
• IUPAC传统名: 1-(4-{2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy}phenyl)propan-1-one
• 别名: 1-(4-{2-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-2-oxoethoxy}phenyl)propan-1-one

理论计算性质

JChem

• Acid pKa: 15.132351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0355419
• LogD (pH = 7.4): 1.0355419
• Log P: 1.0355419
• 摩尔折射率: 85.8568 cm^3
• 极化性: 33.541016 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.08
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5