2-(5-{[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase编号: 605183
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc(on1)CN1[C@@H](C=CC[C@H]1CC=C)c1ccccc1)c1nccnc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1onc(n1)c1cnccn1)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-2-7-17-10-6-11-19(16-8-4-3-5-9-16)26(17)15-20-24-21(25-27-20)18-14-22-12-13-23-18/h2-6,8-9,11-14,17,19H,1,7,10,15H2/t17-,19+/m1/s1
• InChIKey: FLQUVJGMIBVRAC-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC传统名: 2-(5-{[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• 别名: 2-(5-{[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydro-1(2H)-pyridinyl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6235855
• LogD (pH = 7.4): 3.2824147
• Log P: 3.6621444
• 摩尔折射率: 116.2444 cm^3
• 极化性: 40.428604 Å^3
• 极化表面积: 67.94 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: 3.02
• LOG S: -2.57
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6