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

• ChemBase编号: 559557
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C17H26N2O4/c1-21-6-5-19-9-13-3-4-14(19)10-18(8-13)11-15-7-16(20)17(22-2)12-23-15/h7,12-14H,3-6,8-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: LUNVCEVXVQSDQI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyran-4-one
• 别名: 5-methoxy-2-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-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): -2.1744468
• LogD (pH = 7.4): -0.4097076
• Log P: 0.6913221
• 摩尔折射率: 90.6587 cm^3
• 极化性: 34.586414 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -0.89
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6