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

• ChemBase编号: 193257
• 分子式: C27H26N2O3
• 平均质量: 426.50694
• 单一同位素质量: 426.1943427
• SMILES: N1([C@@]2(Oc3c([C@@H](C(C1=O)C(=O)Nc1ccc(cc1)C)C2)cccc3)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C1[C@H]2C[C@@](N(C1=O)Cc1ccccc1)(C)Oc1c2cccc1
• InChI: InChI=1S/C27H26N2O3/c1-18-12-14-20(15-13-18)28-25(30)24-22-16-27(2,32-23-11-7-6-10-21(22)23)29(26(24)31)17-19-8-4-3-5-9-19/h3-15,22,24H,16-17H2,1-2H3,(H,28,30)/t22?,24?,27-/m1/s1
• InChIKey: JKISLDIHZYPIGE-AAMMUFPOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-10-benzyl-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide
• IUPAC传统名: (1R,9R)-10-benzyl-9-methyl-N-(4-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: 164249167
• PubChem CID: 16398043

理论计算性质

• Acid pKa: 12.919582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.932377
• LogD (pH = 7.4): 4.9323754
• Log P: 4.932377
• 摩尔折射率: 124.986 cm^3
• 极化性: 47.63595 Å^3
• 极化表面积: 58.64 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