(2R,6R)-1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 551879
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H22N2O5/c1-3-5-15-7-4-6-14(2)23(15)21(24)17-11-26-20(22-17)12-25-16-8-9-18-19(10-16)28-13-27-18/h3-4,6,8-11,14-15H,1,5,7,12-13H2,2H3/t14-,15-/m1/s1
• InChIKey: NSUDPTPGFGWULO-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0027869
• LogD (pH = 7.4): 3.0027869
• Log P: 3.0027869
• 摩尔折射率: 102.5482 cm^3
• 极化性: 39.123116 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.88
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6