(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(quinoxaline-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 315550
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2c3nccnc3ccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)8-11-25-16-7-6-15(20(25)26)12-24(13-16)21(27)17-4-3-5-18-19(17)23-10-9-22-18/h3-5,8-10,15-16H,6-7,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ZIFMGDDITOSZHP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(quinoxaline-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(quinoxaline-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-(5-quinoxalinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7159827
• LogD (pH = 7.4): 1.7159866
• Log P: 1.7159866
• 摩尔折射率: 102.9851 cm^3
• 极化性: 40.501133 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: 0.41
• LOG S: -2.21
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3