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

• ChemBase编号: 763712
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C20H31N3O2/c1-16-5-3-4-6-18(16)11-21-20(24)15-22-12-17-7-8-19(14-22)23(13-17)9-10-25-2/h3-6,17,19H,7-15H2,1-2H3,(H,21,24)/t17-,19+/m0/s1
• InChIKey: IWAYZSJFTCRHPP-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4368302
• LogD (pH = 7.4): 0.26769218
• Log P: 1.6930109
• 摩尔折射率: 101.3604 cm^3
• 极化性: 39.528816 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7