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

• ChemBase编号: 647669
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H27N3O3/c1-22-19-6-4-3-5-15(19)11-17(20(22)25)13-23-12-16-7-8-18(14-23)24(21(16)26)9-10-27-2/h3-6,11,16,18H,7-10,12-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: SVXFUNDTZGENMC-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.197947
• LogD (pH = 7.4): 0.5109109
• Log P: 0.9954285
• 摩尔折射率: 104.8419 cm^3
• 极化性: 40.220863 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.45
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5