(1S,5R)-3-[2-(3,4-dimethylphenoxy)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 740293
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(=O)N([C@H]2CN(C(=O)COc3cc(c(cc3)C)C)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H24N2O3/c1-12-4-7-16(8-13(12)2)23-11-17(21)20-9-14-5-6-15(10-20)19(3)18(14)22/h4,7-8,14-15H,5-6,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: CZYCAGPNFVLWJZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3,4-dimethylphenoxy)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3,4-dimethylphenoxy)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,4-dimethylphenoxy)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.56505
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7184799
• LogD (pH = 7.4): 1.7184799
• Log P: 1.7184799
• 摩尔折射率: 87.8485 cm^3
• 极化性: 33.917454 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.97
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3