(2R,6R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 565712
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C(=O)(c1c(onc1CC)C)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1c(C)onc1CC)C
• InChI: InChI=1S/C16H22N2O2/c1-5-8-13-10-7-9-11(3)18(13)16(19)15-12(4)20-17-14(15)6-2/h5,7,9,11,13H,1,6,8,10H2,2-4H3/t11-,13-/m1/s1
• InChIKey: QKZPWKIGPIVTCG-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8078492
• LogD (pH = 7.4): 2.8078558
• Log P: 2.807856
• 摩尔折射率: 81.8512 cm^3
• 极化性: 29.880598 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.07
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4