(1R,4S)-1,7,7-trimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 350909
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: [C@@]12(c3nc(no3)c3nnc(cc3)C)C(=O)O[C@@](C1(C)C)(CC2)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)[C@@]12CC[C@](C2(C)C)(OC1=O)C
• InChI: InChI=1S/C16H18N4O3/c1-9-5-6-10(19-18-9)11-17-12(23-20-11)16-8-7-15(4,14(16,2)3)22-13(16)21/h5-6H,7-8H2,1-4H3/t15-,16+/m1/s1
• InChIKey: OREPRLZNDMXPHF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-1,7,7-trimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1R,4S)-1,7,7-trimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxabicyclo[2.2.1]heptan-3-one
• 别名: (1R,4S)-1,7,7-trimethyl-4-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-oxabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1354392
• LogD (pH = 7.4): 2.1354563
• Log P: 2.1354566
• 摩尔折射率: 92.9564 cm^3
• 极化性: 31.646248 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.77
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 2