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

• ChemBase编号: 193203
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: C12C(=O)N(C[C@]31O[C@H](C2C(=O)OC(C)C)C=C3)c1c(C)cccc1
• Canonical SMILES: CC(OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1ccccc1C)O2)C
• InChI: InChI=1S/C19H21NO4/c1-11(2)23-18(22)15-14-8-9-19(24-14)10-20(17(21)16(15)19)13-7-5-4-6-12(13)3/h4-9,11,14-16H,10H2,1-3H3/t14-,15?,16?,19-/m1/s1
• InChIKey: KDJRCKNTFYZQGL-GKSFYBEXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249113
• PubChem CID: 16398031

理论计算性质

• Acid pKa: 12.79048
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2461858
• LogD (pH = 7.4): 2.246184
• Log P: 2.2461858
• 摩尔折射率: 88.7068 cm^3
• 极化性: 34.432594 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

• 分类: Derivatives & analogs of Natural Compounds