3-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 316586
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C22H26N4O3/c1-24-18-8-3-2-7-17(18)23-19(21(24)28)22(29)25-12-15-9-10-16(13-25)26(20(15)27)11-14-5-4-6-14/h2-3,7-8,14-16H,4-6,9-13H2,1H3/t15-,16+/m0/s1
• InChIKey: FNTAAAUCBAYYQN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylquinoxalin-2-one
• 别名: 3-{[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.67584
• LogD (pH = 7.4): 1.6758407
• Log P: 1.6758407
• 摩尔折射率: 109.5687 cm^3
• 极化性: 41.22396 Å^3
• 极化表面积: 73.29 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: 0.82
• LOG S: -2.78
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3