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

• ChemBase编号: 360996
• 分子式: C22H19NO5
• 平均质量: 377.38996
• 单一同位素质量: 377.12632271
• SMILES: N1(C(=O)c2cc(=O)c3c(o2)cccc3)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc(=O)c2c(o1)cccc2)cccc3
• InChI: InChI=1S/C22H19NO5/c24-12-22-11-23(10-16(22)14-5-1-3-7-18(14)27-13-22)21(26)20-9-17(25)15-6-2-4-8-19(15)28-20/h1-9,16,24H,10-13H2/t16-,22-/m1/s1
• InChIKey: SPSWRBYPPFLUQR-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]-4H-chromen-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]chromen-4-one
• 别名: 2-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.051025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3844278
• LogD (pH = 7.4): 1.3844279
• Log P: 1.384428
• 摩尔折射率: 102.9376 cm^3
• 极化性: 39.15677 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.28
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 2