3-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 497940
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: [C@@]12([C@H](CN(C(=O)CN3C(=O)OCC3)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CN1CCOC1=O)cccc3
• InChI: InChI=1S/C17H20N2O5/c20-10-17-9-19(15(21)8-18-5-6-23-16(18)22)7-13(17)12-3-1-2-4-14(12)24-11-17/h1-4,13,20H,5-11H2/t13-,17-/m1/s1
• InChIKey: SWRJCKMLCQIUKP-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56986576
• LogD (pH = 7.4): -0.56986576
• Log P: -0.56986576
• 摩尔折射率: 84.3427 cm^3
• 极化性: 32.888485 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.977028

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.22
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3