1-[(1R,5R)-6-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 688253
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3sc(C#CCO)cc3)C[C@H](C1)CC2
• Canonical SMILES: OCC#Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C17H22N2O2S/c1-13(21)18-9-14-4-5-15(11-18)19(10-14)12-17-7-6-16(22-17)3-2-8-20/h6-7,14-15,20H,4-5,8-12H2,1H3/t14-,15+/m0/s1
• InChIKey: GJGQHKYLEBGAPP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 3-(5-{[(1R*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-thienyl)-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2313551
• LogD (pH = 7.4): 0.5395716
• Log P: 1.3105577
• 摩尔折射率: 85.8652 cm^3
• 极化性: 33.72696 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: 1.69
• LOG S: -2.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4