(3R,6S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide

• ChemBase编号: 193412
• 分子式: C13H18F3NO2
• 平均质量: 277.2827296
• 单一同位素质量: 277.12896348
• SMILES: [C@]12(C3([C@](C(C2)CC3)(CO1)C)C)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C([C@@]12OC[C@@]3(C2(C)CCC3C1)C)NCC(F)(F)F
• InChI: InChI=1S/C13H18F3NO2/c1-10-7-19-12(9(18)17-6-13(14,15)16)5-8(10)3-4-11(10,12)2/h8H,3-7H2,1-2H3,(H,17,18)/t8?,10-,11?,12-/m0/s1
• InChIKey: NOPWOZZLZKHIRI-SZEJABMVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,6S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.0^3,^7]nonane-3-carboxamide
• IUPAC传统名: (3R,6S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.0^3,^7]nonane-3-carboxamide

登记号

• PubChem SID: 164249322
• PubChem CID: 16398088

理论计算性质

• Acid pKa: 9.5886965
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9483191
• LogD (pH = 7.4): 1.9458677
• Log P: 1.9483504
• 摩尔折射率: 61.8723 cm^3
• 极化性: 23.818748 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds