(3E)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]pent-3-en-1-one

• ChemBase编号: 716242
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)C/C=C/C)C[C@H](C1)CC2
• Canonical SMILES: C/C=C/CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C17H22N4O2/c1-2-3-4-16(22)21-11-13-5-6-14(21)12-20(10-13)17(23)15-9-18-7-8-19-15/h2-3,7-9,13-14H,4-6,10-12H2,1H3/b3-2+/t13-,14+/m0/s1
• InChIKey: JACODOUXMQXCEF-AZBIDPCXSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]pent-3-en-1-one
• IUPAC传统名: (3E)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]pent-3-en-1-one
• 别名: (1S*,5R*)-6-[(3E)-3-pentenoyl]-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): 0.093594536
• LogD (pH = 7.4): 0.09359529
• Log P: 0.0935953
• 摩尔折射率: 87.3322 cm^3
• 极化性: 33.00492 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.08
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3