(2R,6R)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 640049
• 分子式: C17H18N2O6
• 平均质量: 346.33462
• 单一同位素质量: 346.11648631
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CN1C(=O)OCC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CN1CCOC1=O
• InChI: InChI=1S/C17H18N2O6/c20-14(8-18-5-6-24-16(18)23)19-7-12-11-3-1-2-4-13(11)25-10-17(12,9-19)15(21)22/h1-4,12H,5-10H2,(H,21,22)/t12-,17-/m1/s1
• InChIKey: XVOFUEPTCZJGAI-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8232355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.777159
• LogD (pH = 7.4): -3.3489597
• Log P: -0.09740199
• 摩尔折射率: 84.2852 cm^3
• 极化性: 32.852734 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: 1.22
• LOG S: -2.77
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 3