5-methoxy-2-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyran-4-one

• ChemBase编号: 612062
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C18H20N4O4/c1-25-16-11-26-15(6-14(16)23)18(24)22-9-12-2-3-13(22)10-21(8-12)17-7-19-4-5-20-17/h4-7,11-13H,2-3,8-10H2,1H3/t12-,13+/m0/s1
• InChIKey: CTXSUMZFRFAYOY-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.19254735
• LogD (pH = 7.4): 0.19265585
• Log P: 0.19265723
• 摩尔折射率: 95.9447 cm^3
• 极化性: 35.527435 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.55
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3