2-(3,4-dimethylphenoxy)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 563348
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)COc2cc(c(cc2)C)C)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26N2O2/c1-13-4-7-17(8-14(13)2)22-12-18(21)20-10-15-5-6-16(11-20)19(3)9-15/h4,7-8,15-16H,5-6,9-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: CLULCUAJDNCQGT-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.56927
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4080075
• LogD (pH = 7.4): 1.3576802
• Log P: 2.378016
• 摩尔折射率: 88.1753 cm^3
• 极化性: 34.225616 Å^3
• 极化表面积: 32.78 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: 2.69
• LOG S: -3.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3