(4R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 714245
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C12(c3nc(no3)Cc3ccccc3)OC(=O)[C@@](C1(C)C)(CC2)C
• Canonical SMILES: O=C1OC2(C([C@@]1(C)CC2)(C)C)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O3/c1-16(2)17(3)9-10-18(16,22-15(17)21)14-19-13(20-23-14)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3/t17-,18?/m0/s1
• InChIKey: FFDOWXIPRQHESC-ZENAZSQFSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (4R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
• 别名: (1R*,4R*)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0986896
• LogD (pH = 7.4): 4.0986896
• Log P: 4.0986896
• 摩尔折射率: 84.7347 cm^3
• 极化性: 32.685665 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.03
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 3