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

• ChemBase编号: 453177
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H28N2O4/c1-23-19-13-25-17(8-18(19)22)12-21-10-14-2-3-16(21)11-20(9-14)15-4-6-24-7-5-15/h8,13-16H,2-7,9-12H2,1H3/t14-,16+/m0/s1
• InChIKey: OCVNHWCLUIXUCR-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6983821
• LogD (pH = 7.4): -1.4213237
• Log P: 0.6994837
• 摩尔折射率: 98.0907 cm^3
• 极化性: 37.539062 Å^3
• 极化表面积: 51.24 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: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.88
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 4