6-ethoxy-3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 440723
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C19H24N2O3/c1-2-24-17-5-6-18-12(8-17)7-13(19(23)20-18)11-21-14-3-4-15(21)10-16(22)9-14/h5-8,14-16,22H,2-4,9-11H2,1H3,(H,20,23)/t14-,15+,16+
• InChIKey: HRZPDFOZBINIHD-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.031533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6099342
• LogD (pH = 7.4): 0.07300379
• Log P: 1.463196
• 摩尔折射率: 94.9553 cm^3
• 极化性: 35.93006 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.85
• LOG S: -3.17
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4