1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(4-methoxyphenoxy)ethan-1-one

• ChemBase编号: 408297
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)COc2ccc(cc2)OC)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C16H22N2O3/c1-20-14-4-6-15(7-5-14)21-11-16(19)18-9-8-12-2-3-13(10-18)17-12/h4-7,12-13,17H,2-3,8-11H2,1H3/t12-,13+/m1/s1
• InChIKey: QXPGBSXDHHHYNQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(4-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(4-methoxyphenoxy)ethanone
• 别名: (1S*,6R*)-3-[(4-methoxyphenoxy)acetyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 16.57181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4106684
• LogD (pH = 7.4): -2.1050978
• Log P: 0.8256591
• 摩尔折射率: 79.1868 cm^3
• 极化性: 31.377308 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.61
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4