(3S,7S)-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 357837
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: [C@@]12(CN(C(=O)CN3C(=O)OCC3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)CN1CCOC1=O
• InChI: InChI=1S/C18H20N2O6/c21-15(9-19-5-6-25-17(19)24)20-8-13-10-26-14-4-2-1-3-12(14)7-18(13,11-20)16(22)23/h1-4,13H,5-11H2,(H,22,23)/t13-,18+/m0/s1
• InChIKey: ZIGGDKVMOWKWMQ-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9201674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3534466
• LogD (pH = 7.4): -2.9702394
• Log P: 0.23281594
• 摩尔折射率: 88.9414 cm^3
• 极化性: 34.676693 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.99
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 3