(1R,5S,8S)-N-(3,5-dichlorophenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 553416
• 分子式: C14H16Cl2N2O2
• 平均质量: 315.19504
• 单一同位素质量: 314.05888312
• SMILES: N1(C(=O)Nc2cc(cc(c2)Cl)Cl)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C14H16Cl2N2O2/c15-10-3-11(16)5-12(4-10)17-14(20)18-6-8-1-2-9(7-18)13(8)19/h3-5,8-9,13,19H,1-2,6-7H2,(H,17,20)/t8-,9+,13+
• InChIKey: UQAWIMZRAJEUGL-WOFXILAISA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N-(3,5-dichlorophenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-N-(3,5-dichlorophenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-(3,5-dichlorophenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.801437
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3458328
• LogD (pH = 7.4): 2.3458314
• Log P: 2.3458328
• 摩尔折射率: 79.7556 cm^3
• 极化性: 30.381178 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1