(1S,5R)-6-propyl-3-(quinoxaline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 687259
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H22N4O2/c1-2-9-23-15-5-3-14(19(23)25)11-22(12-15)18(24)13-4-6-16-17(10-13)21-8-7-20-16/h4,6-8,10,14-15H,2-3,5,9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: HECGFQVXHRFMQY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-(quinoxaline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-(quinoxaline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-(quinoxalin-6-ylcarbonyl)-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): 1.234053
• LogD (pH = 7.4): 1.2340707
• Log P: 1.2340709
• 摩尔折射率: 93.1395 cm^3
• 极化性: 37.05377 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: 0.34
• LOG S: -3.27
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3