(2R,6S)-1-(oxan-4-ylmethyl)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 688808
• 分子式: C20H27NO
• 平均质量: 297.43448
• 单一同位素质量: 297.20926449
• SMILES: N1([C@@H](C=CC[C@H]1CC=C)c1ccccc1)CC1CCOCC1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1CC1CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H27NO/c1-2-7-19-10-6-11-20(18-8-4-3-5-9-18)21(19)16-17-12-14-22-15-13-17/h2-6,8-9,11,17,19-20H,1,7,10,12-16H2/t19-,20+/m1/s1
• InChIKey: VSKBGSDQJPPGFD-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-(oxan-4-ylmethyl)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6R)-1-(oxan-4-ylmethyl)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6S*)-2-allyl-6-phenyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6349251
• LogD (pH = 7.4): 1.2204199
• Log P: 4.1202264
• 摩尔折射率: 94.2569 cm^3
• 极化性: 36.446255 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.96
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5