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

• ChemBase编号: 436479
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1[C@H](CC=C)CC=C[C@H]1C
• InChI: InChI=1S/C16H22N2O2/c1-4-7-13-10-6-9-12(3)18(13)16(19)15-11-14(8-5-2)20-17-15/h4,6,9,11-13H,1,5,7-8,10H2,2-3H3/t12-,13-/m1/s1
• InChIKey: SJKMNCRVTHJLRC-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1-(5-propyl-1,2-oxazole-3-carbonyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-2-methyl-6-(prop-2-en-1-yl)-1-(5-propyl-1,2-oxazole-3-carbonyl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-[(5-propylisoxazol-3-yl)carbonyl]-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): 3.3288913
• LogD (pH = 7.4): 3.3288915
• Log P: 3.3288915
• 摩尔折射率: 81.3858 cm^3
• 极化性: 29.963049 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.13
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5