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

• ChemBase编号: 685231
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)C(=O)CCN1CCCCCCC1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C17H30N2O2/c20-16-12-14-6-7-15(13-16)19(14)17(21)8-11-18-9-4-2-1-3-5-10-18/h14-16,20H,1-13H2/t14-,15+,16+
• InChIKey: VNYRUMZVZOAWEZ-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
• IUPAC传统名: 3-(azocan-1-yl)-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
• 别名: (3-endo)-8-(3-azocan-1-ylpropanoyl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3159986
• LogD (pH = 7.4): -1.2906238
• Log P: 1.1284697
• 摩尔折射率: 84.3374 cm^3
• 极化性: 33.207626 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.35
• LOG S: -2.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3