2-(4-chloro-2-methylphenoxy)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 839542
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-14-9-16(20)4-6-18(14)25-13-19(23)22-11-15-3-5-17(12-22)21(10-15)7-8-24-2/h4,6,9,15,17H,3,5,7-8,10-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: HHOTWQBAFCGEKT-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.568817
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2849953
• LogD (pH = 7.4): 1.4873842
• Log P: 2.4216638
• 摩尔折射率: 98.9824 cm^3
• 极化性: 38.713768 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.15
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6