3-{[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]methyl}-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 732421
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1C[C@@]2([C@@H](c3c(OC2)cccc3)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cc2cc(OC)ccc2[nH]c1=O)cccc3
• InChI: InChI=1S/C23H24N2O4/c1-28-17-6-7-20-15(9-17)8-16(22(27)24-20)10-25-11-19-18-4-2-3-5-21(18)29-14-23(19,12-25)13-26/h2-9,19,26H,10-14H2,1H3,(H,24,27)/t19-,23-/m1/s1
• InChIKey: PCWWONBKATZFOA-AUSIDOKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021767
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2539248
• LogD (pH = 7.4): 0.47415134
• Log P: 1.7099084
• 摩尔折射率: 112.3296 cm^3
• 极化性: 42.440144 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.43
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 4