2-(2-chlorophenoxy)-1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 833125
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)COc3c(Cl)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)COc1ccccc1Cl
• InChI: InChI=1S/C20H25ClN2O3/c21-17-6-1-2-7-18(17)26-13-19(24)23-11-14-8-9-16(23)12-22(10-14)20(25)15-4-3-5-15/h1-2,6-7,14-16H,3-5,8-13H2/t14-,16+/m0/s1
• InChIKey: QFTAXHIMFDRILZ-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.538086
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4064758
• LogD (pH = 7.4): 2.406477
• Log P: 2.406477
• 摩尔折射率: 99.1691 cm^3
• 极化性: 38.934933 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.21
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4