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

• ChemBase编号: 542783
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1(C(=O)c2cocc2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccoc1
• InChI: InChI=1S/C17H18N4O3/c22-16(13-3-6-24-11-13)21-9-12-1-2-14(21)10-20(8-12)17(23)15-7-18-4-5-19-15/h3-7,11-12,14H,1-2,8-10H2/t12-,14+/m0/s1
• InChIKey: IZCUMRWBCHAABR-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13973656
• LogD (pH = 7.4): -0.13973626
• Log P: -0.13973626
• 摩尔折射率: 85.5706 cm^3
• 极化性: 32.18618 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.45
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2