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

• ChemBase编号: 640863
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)c2cnccc2)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)c1cccnc1
• InChI: InChI=1S/C20H23N3O4/c1-26-19-13-27-17(7-18(19)24)12-22-9-14-4-5-16(22)11-23(10-14)20(25)15-3-2-6-21-8-15/h2-3,6-8,13-14,16H,4-5,9-12H2,1H3/t14-,16-/m1/s1
• InChIKey: NHTVMEKTKJPXSW-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyran-4-one
• 别名: 5-methoxy-2-{[(1R*,5R*)-3-(3-pyridinylcarbonyl)-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): -0.19254574
• LogD (pH = 7.4): 0.5741492
• Log P: 0.6016939
• 摩尔折射率: 102.4 cm^3
• 极化性: 38.387787 Å^3
• 极化表面积: 71.97 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: 0.04
• LOG S: -3.24
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4