1-{2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 745269
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cn3c4c(c(=O)cc3)cccc4)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c1-2-10-24-16-8-7-15(21(24)27)12-23(13-16)20(26)14-22-11-9-19(25)17-5-3-4-6-18(17)22/h3-6,9,11,15-16H,2,7-8,10,12-14H2,1H3/t15-,16+/m0/s1
• InChIKey: TWFLLZBIKJLGJW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}quinolin-4-one
• 别名: 1-{2-oxo-2-[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]ethyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 16.67741
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5412544
• LogD (pH = 7.4): 1.5412552
• Log P: 1.5412552
• 摩尔折射率: 103.771 cm^3
• 极化性: 39.138786 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.62
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4