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

• ChemBase编号: 560818
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C20H31N3O3/c1-25-10-9-23-13-16-7-8-18(23)14-22(12-16)15-20(24)21-11-17-5-3-4-6-19(17)26-2/h3-6,16,18H,7-15H2,1-2H3,(H,21,24)/t16-,18+/m0/s1
• InChIKey: ILKXQYRUCBJFSB-FUHWJXTLSA-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-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: N-(2-methoxybenzyl)-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: 15.2869215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.092065
• LogD (pH = 7.4): -0.3890905
• Log P: 1.0219183
• 摩尔折射率: 102.7824 cm^3
• 极化性: 40.279037 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.98
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8