(1S,6R)-9-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 626486
• 分子式: C16H18N2O5
• 平均质量: 318.32452
• 单一同位素质量: 318.12157169
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N2O5/c19-15-5-10-1-2-11(7-17-15)18(10)16(20)8-21-12-3-4-13-14(6-12)23-9-22-13/h3-4,6,10-11H,1-2,5,7-9H2,(H,17,19)/t10-,11+/m1/s1
• InChIKey: BUINZMNEHQANGR-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(1,3-benzodioxol-5-yloxy)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.73349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.042736974
• LogD (pH = 7.4): 0.042736825
• Log P: 0.042737003
• 摩尔折射率: 78.4036 cm^3
• 极化性: 31.099052 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.17
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3