1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 617967
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C17H30N2O2/c1-2-7-18-8-5-13(6-9-18)10-17(21)19-14-3-4-15(19)12-16(20)11-14/h13-16,20H,2-12H2,1H3/t14-,15+,16+
• InChIKey: JICYVXOUZPPRDR-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: (3-endo)-8-[(1-propylpiperidin-4-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5255184
• LogD (pH = 7.4): -1.127423
• Log P: 0.81501263
• 摩尔折射率: 84.439 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.61
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4