(1S,5R,7R)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 194764
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)C(c1ccccc1)C
• Canonical SMILES: CC(N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H17NO4/c1-10(11-5-3-2-4-6-11)18-9-17-8-7-12(22-17)13(16(20)21)14(17)15(18)19/h2-8,10,12-14H,9H2,1H3,(H,20,21)/t10?,12-,13?,14+,17-/m1/s1
• InChIKey: SUEGUTGUZJAPEV-LVVKQKDNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,7R)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: (1S,5R,7R)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid

登记号

• PubChem SID: 164250674
• PubChem CID: 16398395

理论计算性质

• Acid pKa: 4.154958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06482582
• LogD (pH = 7.4): -1.7670152
• Log P: 1.2965771
• 摩尔折射率: 78.9829 cm^3
• 极化性: 30.597622 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds