2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 765933
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: N1(C(=O)c2[nH]c3c(c(=O)c2)cccc3)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc(=O)c2c([nH]1)cccc2)cccc3
• InChI: InChI=1S/C22H20N2O4/c25-12-22-11-24(10-16(22)14-5-2-4-8-20(14)28-13-22)21(27)18-9-19(26)15-6-1-3-7-17(15)23-18/h1-9,16,25H,10-13H2,(H,23,26)/t16-,22-/m1/s1
• InChIKey: WBSDHXSEWSCCHL-OPAMFIHVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-1H-quinolin-4-one
• 别名: 2-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.286073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6641934
• LogD (pH = 7.4): 1.6145961
• Log P: 1.6648774
• 摩尔折射率: 106.6682 cm^3
• 极化性: 39.6093 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.39
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2