N-(4-chloro-3-methylphenyl)-2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]acetamide

• ChemBase编号: 835834
• 分子式: C16H21ClN2O2
• 平均质量: 308.80314
• 单一同位素质量: 308.1291556
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)CC(=O)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2CC(=O)Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C16H21ClN2O2/c1-10-6-11(2-5-15(10)17)18-16(21)9-19-12-3-4-13(19)8-14(20)7-12/h2,5-6,12-14,20H,3-4,7-9H2,1H3,(H,18,21)/t12-,13+,14+
• InChIKey: GVFWJFBSQPLTEZ-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.45725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16854137
• LogD (pH = 7.4): 1.7623717
• Log P: 2.063312
• 摩尔折射率: 84.8017 cm^3
• 极化性: 32.42534 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.33
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3