(1R,5R)-6-[(5-methylfuran-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 769654
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3oc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C18H22N4O2/c1-13-2-5-16(24-13)12-21-9-14-3-4-15(21)11-22(10-14)18(23)17-8-19-6-7-20-17/h2,5-8,14-15H,3-4,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: KHWIWOCUIDIYLT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-methylfuran-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-methylfuran-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-methyl-2-furyl)methyl]-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): -1.5230706
• LogD (pH = 7.4): 0.17147028
• Log P: 0.6232305
• 摩尔折射率: 90.2687 cm^3
• 极化性: 34.4146 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.17
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3