methyl 4-oxo-4-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]butanoate

• ChemBase编号: 731746
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1([C@@H](C=CC[C@H]1CC=C)c1ccccc1)C(=O)CCC(=O)OC
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCC(=O)OC)c1ccccc1
• InChI: InChI=1S/C19H23NO3/c1-3-8-16-11-7-12-17(15-9-5-4-6-10-15)20(16)18(21)13-14-19(22)23-2/h3-7,9-10,12,16-17H,1,8,11,13-14H2,2H3/t16-,17+/m1/s1
• InChIKey: IUPZZVUTFINODA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]butanoate
• IUPAC传统名: methyl 4-oxo-4-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]butanoate
• 别名: methyl 4-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8960905
• LogD (pH = 7.4): 2.8960907
• Log P: 2.8960907
• 摩尔折射率: 90.897 cm^3
• 极化性: 35.025723 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.17
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7