1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 767298
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C18H24N2O3/c1-23-16-6-2-13(3-7-16)17(21)8-9-18(22)20-14-4-5-15(20)12-19-11-10-14/h2-3,6-7,14-15,19H,4-5,8-12H2,1H3/t14-,15+/m1/s1
• InChIKey: FVUDNSQOBRKNBD-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-1-(4-methoxyphenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.120237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9851035
• LogD (pH = 7.4): -0.34840888
• Log P: 0.8878573
• 摩尔折射率: 87.9351 cm^3
• 极化性: 34.43402 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5