1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 626991
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-25-12-11-21-13-16-7-8-18(21)15-22(14-16)20(24)10-9-19(23)17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3/t16-,18-/m1/s1
• InChIKey: SNINXJVTHDGRPZ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.96114
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8333072
• LogD (pH = 7.4): 0.8773667
• Log P: 1.3663958
• 摩尔折射率: 97.8847 cm^3
• 极化性: 38.131664 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7