(1S,5R)-6-(5-methoxyfuran-2-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 855162
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(C(=O)c2oc(cc2)OC)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C18H20N4O4/c1-25-16-5-4-15(26-16)18(24)22-10-12-2-3-13(22)11-21(9-12)17(23)14-8-19-6-7-20-14/h4-8,12-13H,2-3,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: BZFDHLJEVGIHKL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methoxyfuran-2-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methoxyfuran-2-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(5-methoxy-2-furoyl)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28811565
• LogD (pH = 7.4): -0.2881154
• Log P: -0.28811538
• 摩尔折射率: 91.1646 cm^3
• 极化性: 34.742924 Å^3
• 极化表面积: 88.77 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: 0.37
• LOG S: -2.11
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3