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

• ChemBase编号: 194853
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC)C=C3)C(c1ccccc1)C
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C(c1ccccc1)C)O2
• InChI: InChI=1S/C18H19NO4/c1-11(12-6-4-3-5-7-12)19-10-18-9-8-13(23-18)14(17(21)22-2)15(18)16(19)20/h3-9,11,13-15H,10H2,1-2H3/t11?,13-,14?,15+,18-/m1/s1
• InChIKey: KNDMWRNUGYJRIY-RLBCCXKESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250763
• PubChem CID: 16398425

理论计算性质

• Acid pKa: 16.042538
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4424711
• LogD (pH = 7.4): 1.4424711
• Log P: 1.4424711
• 摩尔折射率: 83.752 cm^3
• 极化性: 32.680214 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (3:1)
• 分类: Derivatives & analogs of Natural Compounds