7-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 657032
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)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)c1ccc2c(c1)NC(=O)CN2)C
• InChI: InChI=1S/C21H26N4O3/c1-13(2)7-8-25-16-5-3-15(21(25)28)11-24(12-16)20(27)14-4-6-17-18(9-14)23-19(26)10-22-17/h4,6-7,9,15-16,22H,3,5,8,10-12H2,1-2H3,(H,23,26)/t15-,16+/m0/s1
• InChIKey: NDYTWGYIBIOZBV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-{[(1S*,5R*)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.866868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80196303
• LogD (pH = 7.4): 0.8019702
• Log P: 0.8019716
• 摩尔折射率: 110.0904 cm^3
• 极化性: 40.08285 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.82
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3