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

• ChemBase编号: 442826
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-25-20-14-26-18(8-19(20)24)13-23-10-15-5-6-17(23)12-22(9-15)11-16-4-2-3-7-21-16/h2-4,7-8,14-15,17H,5-6,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: BCCKVBYLGBEKFX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyran-4-one
• 别名: 5-methoxy-2-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-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): -0.71777534
• LogD (pH = 7.4): 0.94499886
• Log P: 1.3265702
• 摩尔折射率: 101.5487 cm^3
• 极化性: 38.892113 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -0.05
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5