(1R,5S,8S)-N-(4-ethenylphenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 745208
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: N1(C(=O)Nc2ccc(C=C)cc2)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: C=Cc1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C16H20N2O2/c1-2-11-3-7-14(8-4-11)17-16(20)18-9-12-5-6-13(10-18)15(12)19/h2-4,7-8,12-13,15,19H,1,5-6,9-10H2,(H,17,20)/t12-,13+,15+
• InChIKey: DKVVHXSBTIURAS-NHAGDIPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N-(4-ethenylphenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-N-(4-ethenylphenyl)-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-hydroxy-N-(4-vinylphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.494269
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8744457
• LogD (pH = 7.4): 1.8744453
• Log P: 1.8744457
• 摩尔折射率: 79.8323 cm^3
• 极化性: 30.066008 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.35
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2