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

• ChemBase编号: 193517
• 分子式: C17H27NO2
• 平均质量: 277.40178
• 单一同位素质量: 277.20417911
• SMILES: [C@@]12(C3([C@](C(C2)CC3)(CO1)C)C)C(=O)NC1CCCCC1
• Canonical SMILES: O=C([C@]12OC[C@@]3(C2(C)CCC3C1)C)NC1CCCCC1
• InChI: InChI=1S/C17H27NO2/c1-15-11-20-17(10-12(15)8-9-16(15,17)2)14(19)18-13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H,18,19)/t12?,15-,16?,17+/m0/s1
• InChIKey: XIHAFSDHTOCIIO-FPLFOGFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249427
• PubChem CID: 16398125

理论计算性质

• Acid pKa: 15.335964
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7925248
• LogD (pH = 7.4): 2.7925248
• Log P: 2.7925248
• 摩尔折射率: 77.4364 cm^3
• 极化性: 31.025288 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds