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

• ChemBase编号: 519705
• 分子式: C20H23NO2
• 平均质量: 309.40212
• 单一同位素质量: 309.17287898
• SMILES: N1([C@@H](C=CC[C@H]1CC=C)c1ccccc1)Cc1oc(cc1)CO
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1ccc(o1)CO)c1ccccc1
• InChI: InChI=1S/C20H23NO2/c1-2-7-17-10-6-11-20(16-8-4-3-5-9-16)21(17)14-18-12-13-19(15-22)23-18/h2-6,8-9,11-13,17,20,22H,1,7,10,14-15H2/t17-,20+/m1/s1
• InChIKey: FFSVQHIUUKEBBD-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.725993
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7538214
• LogD (pH = 7.4): 2.5036643
• Log P: 3.6358109
• 摩尔折射率: 94.6603 cm^3
• 极化性: 36.1477 Å^3
• 极化表面积: 36.61 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -3.76
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6