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

• ChemBase编号: 508598
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)C(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C18H24N2O4/c1-2-17(22)19-12-3-7-16(8-4-12)24-11-18(23)20-13-5-6-14(20)10-15(21)9-13/h3-4,7-8,13-15,21H,2,5-6,9-11H2,1H3,(H,19,22)/t13-,14+,15+
• InChIKey: QQRXILBBYFRUKP-FICVDOATSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7156048
• LogD (pH = 7.4): 0.7156048
• Log P: 0.7156048
• 摩尔折射率: 90.317 cm^3
• 极化性: 34.69801 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.1
• LOG S: -3.02
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5