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

• ChemBase编号: 194665
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCC)C=C3)c1cc(ccc1)C
• Canonical SMILES: CCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1cccc(c1)C)O2
• InChI: InChI=1S/C19H21NO4/c1-3-9-23-18(22)15-14-7-8-19(24-14)11-20(17(21)16(15)19)13-6-4-5-12(2)10-13/h4-8,10,14-16H,3,9,11H2,1-2H3/t14-,15?,16+,19-/m1/s1
• InChIKey: BBORCAZXWQUCRY-QBKPQXPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250575
• PubChem CID: 16398359

理论计算性质

• Acid pKa: 12.791766
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3521333
• LogD (pH = 7.4): 2.3521316
• Log P: 2.3521333
• 摩尔折射率: 88.812 cm^3
• 极化性: 34.43204 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 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