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

• ChemBase编号: 193464
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: [C@@]12(C3([C@](C(C2)CC3)(CO1)C)C)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C([C@]12OC[C@@]3(C2(C)CCC3C1)C)Nc1ccccc1C
• InChI: InChI=1S/C18H23NO2/c1-12-6-4-5-7-14(12)19-15(20)18-10-13-8-9-17(18,3)16(13,2)11-21-18/h4-7,13H,8-11H2,1-3H3,(H,19,20)/t13?,16-,17?,18+/m0/s1
• InChIKey: VEXFIHOUSZHFJY-DILQNVEWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249374
• PubChem CID: 16398104

理论计算性质

• Acid pKa: 12.847553
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.524244
• LogD (pH = 7.4): 3.5242426
• Log P: 3.524244
• 摩尔折射率: 83.0218 cm^3
• 极化性: 32.051502 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: Derivatives & analogs of Natural Compounds