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

• ChemBase编号: 479562
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=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)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H24N4O3/c1-3-10-24-14-9-8-13(18(24)25)11-23(12-14)20(27)17-19(26)22(2)16-7-5-4-6-15(16)21-17/h4-7,13-14H,3,8-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: MBAPKSOOEFEODD-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3300247
• LogD (pH = 7.4): 1.3300251
• Log P: 1.3300251
• 摩尔折射率: 102.2983 cm^3
• 极化性: 38.272934 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: 0.42
• LOG S: -2.25
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3