3-methyl-1-{2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 735575
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C21H26N4O3/c1-3-10-24-16-9-8-15(21(24)28)11-23(12-16)19(26)13-25-18-7-5-4-6-17(18)22-14(2)20(25)27/h4-7,15-16H,3,8-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PHYQCZKLIRWKNX-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.244459
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84839803
• LogD (pH = 7.4): 0.84841406
• Log P: 0.84841424
• 摩尔折射率: 106.588 cm^3
• 极化性: 40.109245 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.76
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4