1-[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 495421
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: N1(C(=O)CCc2ccc(cc2)O)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)CCc1ccc(cc1)O
• InChI: InChI=1S/C16H21NO3/c18-14-6-1-11(2-7-14)3-8-15(19)17-9-12-4-5-13(10-17)16(12)20/h1-2,6-7,12-13,16,18,20H,3-5,8-10H2/t12-,13+,16+
• InChIKey: VIYIJGBORQIDAW-VIKVFOODSA-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]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: (8-syn)-3-[3-(4-hydroxyphenyl)propanoyl]-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 9.50526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2053448
• LogD (pH = 7.4): 1.2020127
• Log P: 1.2053878
• 摩尔折射率: 76.318 cm^3
• 极化性: 29.721325 Å^3
• 极化表面积: 60.77 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: 1.11
• LOG S: -1.58
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3