(1S)-4,7,7-trimethyl-3-oxo-N-[(2R,4R)-1,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-yl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 211835
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: [C@]12(OC(=O)C(C1(C)C)(CC2)C)C(=O)N[C@H]1C2(C([C@@](C1)(CC2)C)(C)C)C
• Canonical SMILES: O=C([C@@]12CCC(C2(C)C)(C(=O)O1)C)N[C@@H]1C[C@@]2(C(C1(C)CC2)(C)C)C
• InChI: InChI=1S/C21H33NO3/c1-16(2)18(5)8-9-19(16,6)13(12-18)22-14(23)21-11-10-20(7,15(24)25-21)17(21,3)4/h13H,8-12H2,1-7H3,(H,22,23)/t13-,18-,19?,20?,21-/m1/s1
• InChIKey: PDWASCLXWVARQZ-JJUBDJKRSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-4,7,7-trimethyl-3-oxo-N-[(2R,4R)-1,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-yl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S)-4,7,7-trimethyl-3-oxo-N-[(2R,4R)-1,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-yl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164267745
• PubChem CID: 16404105

理论计算性质

• Acid pKa: 15.236234
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9532745
• LogD (pH = 7.4): 3.9532745
• Log P: 3.9532745
• 摩尔折射率: 95.1643 cm^3
• 极化性: 38.4678 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds