propan-2-yl (1S,5R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase编号: 194991
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC(C)C)C=C3)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OC(C)C
• InChI: InChI=1S/C19H21NO5/c1-11(2)24-18(22)15-14-8-9-19(25-14)10-20(17(21)16(15)19)12-4-6-13(23-3)7-5-12/h4-9,11,14-16H,10H2,1-3H3/t14-,15?,16+,19-/m1/s1
• InChIKey: BSTNPDGBHFHFRZ-QBKPQXPVSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (1S,5R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC传统名: isopropyl (1S,5R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

登记号

• PubChem SID: 164250901
• PubChem CID: 16398464

理论计算性质

• Acid pKa: 12.795734
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5750932
• LogD (pH = 7.4): 1.5750915
• Log P: 1.5750933
• 摩尔折射率: 90.1288 cm^3
• 极化性: 35.207455 Å^3
• 极化表面积: 65.07 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