(1R,3S,5S)-8-{2-[(prop-2-en-1-yl)amino]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 711793
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)O)c1c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C17H22N2O2/c1-2-9-18-16-6-4-3-5-15(16)17(21)19-12-7-8-13(19)11-14(20)10-12/h2-6,12-14,18,20H,1,7-11H2/t12-,13+,14+
• InChIKey: QZILXGCDEOVDJY-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{2-[(prop-2-en-1-yl)amino]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[2-(prop-2-en-1-ylamino)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[2-(allylamino)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9681234
• LogD (pH = 7.4): 1.9686507
• Log P: 1.9686574
• 摩尔折射率: 84.892 cm^3
• 极化性: 31.635078 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.02
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4