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

• ChemBase编号: 120290
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: n12c([C@H]3CN(C(=O)C4C(C(=O)O)CC=CC4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(C1CC=CCC1C(=O)O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H22N2O4/c22-17-7-3-6-16-13-8-12(10-21(16)17)9-20(11-13)18(23)14-4-1-2-5-15(14)19(24)25/h1-3,6-7,12-15H,4-5,8-11H2,(H,24,25)
• InChIKey: LZMUKDFGKJKUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC传统名: 6-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid
• 别名: 6-((1S,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carbonyl)cyclohex-3-enecarboxylic acid

登记号

• PubChem SID: 162214643
• PubChem CID: 71308012

理论计算性质

• Acid pKa: 4.394939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8319163
• LogD (pH = 7.4): -2.5875428
• Log P: 0.30441374
• 摩尔折射率: 95.0529 cm^3
• 极化性: 35.05591 Å^3
• 极化表面积: 77.92 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

• 分类: Derivatives & analogs of Natural Compounds