1-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 491791
• 分子式: C21H22N2OS
• 平均质量: 350.47718
• 单一同位素质量: 350.14528433
• SMILES: N1([C@@H](C=CC[C@H]1CC=C)c1ccccc1)C(=O)CSc1ccncc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CSc1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H22N2OS/c1-2-7-18-10-6-11-20(17-8-4-3-5-9-17)23(18)21(24)16-25-19-12-14-22-15-13-19/h2-6,8-9,11-15,18,20H,1,7,10,16H2/t18-,20+/m1/s1
• InChIKey: JHRKUKWLFNABCK-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 4-({2-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}thio)pyridine

理论计算性质

JChem

• Acid pKa: 18.686352
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.597183
• LogD (pH = 7.4): 3.697631
• Log P: 3.6991196
• 摩尔折射率: 105.4831 cm^3
• 极化性: 40.50456 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.87
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6