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

• ChemBase编号: 193402
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: [C@]12([C@@]3([C@](C(C2)CC3)(CO1)C)C)C(=O)Nc1cnccc1
• Canonical SMILES: O=C([C@@]12OC[C@@]3([C@]2(C)CCC3C1)C)Nc1cccnc1
• InChI: InChI=1S/C16H20N2O2/c1-14-10-20-16(8-11(14)5-6-15(14,16)2)13(19)18-12-4-3-7-17-9-12/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,18,19)/t11?,14-,15-,16-/m0/s1
• InChIKey: NQOTWEWBZJOSEX-UMPGGZTISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249312
• PubChem CID: 16398084

理论计算性质

• Acid pKa: 11.6245575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.765285
• LogD (pH = 7.4): 1.7927605
• Log P: 1.7931502
• 摩尔折射率: 75.8237 cm^3
• 极化性: 29.393286 Å^3
• 极化表面积: 51.22 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