(2R,6S)-1-(1H-imidazole-2-carbonyl)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 720160
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: N1(C(=O)c2ncc[nH]2)[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C18H19N3O/c1-2-7-15-10-6-11-16(14-8-4-3-5-9-14)21(15)18(22)17-19-12-13-20-17/h2-6,8-9,11-13,15-16H,1,7,10H2,(H,19,20)/t15-,16+/m1/s1
• InChIKey: DBJIXNZIGMMCQU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-(1H-imidazole-2-carbonyl)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6R)-1-(1H-imidazole-2-carbonyl)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6S*)-2-allyl-1-(1H-imidazol-2-ylcarbonyl)-6-phenyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 9.797648
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0363479
• LogD (pH = 7.4): 3.0368853
• Log P: 3.0385833
• 摩尔折射率: 88.3371 cm^3
• 极化性: 33.102 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.94
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4