(1S,9R)-10-(2-hydroxyethyl)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

• ChemBase编号: 193262
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: [C@]12(N(C(=O)C(C(=O)Nc3c(C)cccc3)[C@@H](C2)c2c(O1)cccc2)CCO)C
• Canonical SMILES: OCCN1C(=O)C(C(=O)Nc2ccccc2C)[C@H]2C[C@@]1(C)Oc1c2cccc1
• InChI: InChI=1S/C22H24N2O4/c1-14-7-3-5-9-17(14)23-20(26)19-16-13-22(2,24(11-12-25)21(19)27)28-18-10-6-4-8-15(16)18/h3-10,16,19,25H,11-13H2,1-2H3,(H,23,26)/t16?,19?,22-/m1/s1
• InChIKey: KVCMLNPUHGIRPP-ORWMALAUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-10-(2-hydroxyethyl)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide
• IUPAC传统名: (1S,9R)-10-(2-hydroxyethyl)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide

登记号

• PubChem SID: 164249172
• PubChem CID: 16398045

理论计算性质

• Acid pKa: 12.903497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5178018
• LogD (pH = 7.4): 2.5178003
• Log P: 2.5178018
• 摩尔折射率: 106.6657 cm^3
• 极化性: 40.51047 Å^3
• 极化表面积: 78.87 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