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

• ChemBase编号: 483744
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C20H23N3O3/c1-13-9-18(24)23(17-6-4-3-5-16(13)17)12-19(25)22-10-14-7-8-15(11-22)21(2)20(14)26/h3-6,9,14-15H,7-8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: CGXIPDXXAAALOI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.249229
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63666546
• LogD (pH = 7.4): 0.6366656
• Log P: 0.6366656
• 摩尔折射率: 97.922 cm^3
• 极化性: 37.37907 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.06
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2