1-[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 592416
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: N1(C(=O)Cc2cc(O)ccc2)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)Cc1cccc(c1)O
• InChI: InChI=1S/C15H19NO3/c17-13-3-1-2-10(6-13)7-14(18)16-8-11-4-5-12(9-16)15(11)19/h1-3,6,11-12,15,17,19H,4-5,7-9H2/t11-,12+,15+
• InChIKey: YPIVMGSHOYQOCE-JYAVWHMHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: (8-syn)-3-[(3-hydroxyphenyl)acetyl]-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 9.438058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7607692
• LogD (pH = 7.4): 0.75688195
• Log P: 0.76081914
• 摩尔折射率: 71.717 cm^3
• 极化性: 27.88199 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.04
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2