N-(furan-2-ylmethyl)-2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 657874
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)CC(=O)NCc1occc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C17H27N3O3/c1-22-8-6-20-11-14-4-5-15(20)12-19(10-14)13-17(21)18-9-16-3-2-7-23-16/h2-3,7,14-15H,4-6,8-13H2,1H3,(H,18,21)/t14-,15+/m0/s1
• InChIKey: ZMTQUDMLERMBSB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N-(2-furylmethyl)-2-[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.310137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.848751
• LogD (pH = 7.4): -1.1491166
• Log P: 0.2398362
• 摩尔折射率: 88.7101 cm^3
• 极化性: 34.63743 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.05
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7