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

• ChemBase编号: 691763
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)COCc1ccccc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)COCc1ccccc1
• InChI: InChI=1S/C19H26N2O4/c1-24-10-9-21-17-8-7-16(19(21)23)11-20(12-17)18(22)14-25-13-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3/t16-,17+/m0/s1
• InChIKey: VOUAAEUNHPVQJJ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.78622
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67810947
• LogD (pH = 7.4): 0.67810965
• Log P: 0.67810965
• 摩尔折射率: 93.9135 cm^3
• 极化性: 36.62879 Å^3
• 极化表面积: 59.08 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: 1.5
• LOG S: -3.01
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7