2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 683301
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3cc(=O)c(co3)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-26-20-14-27-18(9-19(20)24)13-22-10-15-7-8-17(22)12-23(11-15)21(25)16-5-3-2-4-6-16/h2-6,9,14-15,17H,7-8,10-13H2,1H3/t15-,17-/m1/s1
• InChIKey: AQTNLJDGRIVZIY-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9327899
• LogD (pH = 7.4): 1.7841194
• Log P: 1.8193663
• 摩尔折射率: 104.5569 cm^3
• 极化性: 39.26557 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.92
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4