methyl (1S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase编号: 192843
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: C12C(=O)N(C[C@]31O[C@H](C2C(=O)OC)C=C3)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1ccc(cc1)C)O2
• InChI: InChI=1S/C17H17NO4/c1-10-3-5-11(6-4-10)18-9-17-8-7-12(22-17)13(16(20)21-2)14(17)15(18)19/h3-8,12-14H,9H2,1-2H3/t12-,13?,14?,17-/m1/s1
• InChIKey: DMRBQOLWMOKGJR-QROZZAMVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248753
• PubChem CID: 16397927

理论计算性质

• Acid pKa: 12.794451
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4728029
• LogD (pH = 7.4): 1.4728012
• Log P: 1.4728029
• 摩尔折射率: 79.5394 cm^3
• 极化性: 30.759943 Å^3
• 极化表面积: 55.84 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

• 分类: Derivatives & analogs of Natural Compounds