3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrazine-2-carboxylic acid

• ChemBase编号: 225002
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: n12c([C@@H]3CN(C(=O)c4c(C(=O)O)nccn4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(=O)c1nccnc1C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H16N4O4/c22-13-3-1-2-12-11-6-10(8-21(12)13)7-20(9-11)16(23)14-15(17(24)25)19-5-4-18-14/h1-5,10-11H,6-9H2,(H,24,25)
• InChIKey: MVVDKXHIHVDYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]pyrazine-2-carboxylic acid
• IUPAC传统名: 3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]pyrazine-2-carboxylic acid

登记号

• PubChem SID: 164280912
• PubChem CID: 52905559

理论计算性质

• Acid pKa: 3.739223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.582875
• LogD (pH = 7.4): -4.111113
• Log P: -0.8217982
• 摩尔折射率: 89.3631 cm^3
• 极化性: 32.633347 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds