(1R,9R)-N-tert-butyl-9-methyl-11-oxo-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

• ChemBase编号: 193359
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: [C@]12(N(C(=O)C([C@@H](C2)c2c(O1)cccc2)C(=O)NC(C)(C)C)CC=C)C
• Canonical SMILES: C=CCN1C(=O)C(C(=O)NC(C)(C)C)[C@H]2C[C@@]1(C)Oc1c2cccc1
• InChI: InChI=1S/C20H26N2O3/c1-6-11-22-18(24)16(17(23)21-19(2,3)4)14-12-20(22,5)25-15-10-8-7-9-13(14)15/h6-10,14,16H,1,11-12H2,2-5H3,(H,21,23)/t14?,16?,20-/m1/s1
• InChIKey: DHNCWQIFLXBPEU-QJXPYNDKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249269
• PubChem CID: 16398070

理论计算性质

• Acid pKa: 12.397503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4621234
• LogD (pH = 7.4): 2.462119
• Log P: 2.4621234
• 摩尔折射率: 96.7421 cm^3
• 极化性: 37.501747 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