(4R)-1-{3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 759250
• 分子式: C18H18ClFN2O3
• 平均质量: 364.7985232
• 单一同位素质量: 364.09899835
• SMILES: C12(c3nc(no3)Cc3c(Cl)cccc3F)OC(=O)[C@@](C1(C)C)(CC2)C
• Canonical SMILES: Fc1cccc(c1Cc1noc(n1)C12CC[C@](C2(C)C)(C(=O)O1)C)Cl
• InChI: InChI=1S/C18H18ClFN2O3/c1-16(2)17(3)7-8-18(16,24-15(17)23)14-21-13(22-25-14)9-10-11(19)5-4-6-12(10)20/h4-6H,7-9H2,1-3H3/t17-,18?/m0/s1
• InChIKey: TYXLQAWEJPRYFR-ZENAZSQFSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-1-{3-[(2-chloro-6-fluorophenyl)methyl]-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-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
• 别名: (1R*,4R*)-1-[3-(2-chloro-6-fluorobenzyl)-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): 4.8098483
• LogD (pH = 7.4): 4.8098483
• Log P: 4.8098483
• 摩尔折射率: 89.7559 cm^3
• 极化性: 34.35024 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: 2.67
• LOG S: -4.14
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 3