(1S,5R)-6-benzyl-3-[2-(2-methoxyethoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 659592
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COCCOC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COCCOCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C19H26N2O4/c1-24-9-10-25-14-18(22)20-12-16-7-8-17(13-20)21(19(16)23)11-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3/t16-,17+/m0/s1
• InChIKey: NJLVMPAXZPIWFV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(2-methoxyethoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(2-methoxyethoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(2-methoxyethoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.798138
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6781095
• LogD (pH = 7.4): 0.67810965
• Log P: 0.67810965
• 摩尔折射率: 93.9135 cm^3
• 极化性: 36.630455 Å^3
• 极化表面积: 59.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.52
• 极化表面积: 59.08 Å^2