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

• ChemBase编号: 612192
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: C12(c3nc(no3)c3cnccc3)OC(=O)[C@@](C1(C)C)(CC2)C
• Canonical SMILES: O=C1OC2(C([C@@]1(C)CC2)(C)C)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N3O3/c1-14(2)15(3)6-7-16(14,21-13(15)20)12-18-11(19-22-12)10-5-4-8-17-9-10/h4-5,8-9H,6-7H2,1-3H3/t15-,16?/m0/s1
• InChIKey: JZYICBZIRQMWHK-VYRBHSGPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 88.6426 cm^3
• 极化性: 30.728312 Å^3
• 极化表面积: 78.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.896381
• LogD (pH = 7.4): 2.9020715
• Log P: 2.9021447

Provided by Chembridge

• 极化表面积: 78.11 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -1.96