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

• ChemBase编号: 670737
• 分子式: C14H15NO4
• 平均质量: 261.2732
• 单一同位素质量: 261.10010797
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C14H15NO4/c1-9(16)15-6-11-10-4-2-3-5-12(10)19-8-14(11,7-15)13(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)/t11-,14-/m1/s1
• InChIKey: VYKPVWCQECDJHC-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-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-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-acetyl-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9623563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2092178
• LogD (pH = 7.4): -2.843824
• Log P: 0.33643898
• 摩尔折射率: 66.9304 cm^3
• 极化性: 26.049812 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.4
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 1