2-(1H-imidazol-1-yl)-1-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase编号: 736493
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: N1(C(=O)Cn2cncc2)[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)Cn1cncc1)c1ccccc1
• InChI: InChI=1S/C19H21N3O/c1-2-7-17-10-6-11-18(16-8-4-3-5-9-16)22(17)19(23)14-21-13-12-20-15-21/h2-6,8-9,11-13,15,17-18H,1,7,10,14H2/t17-,18+/m1/s1
• InChIKey: ZOOMVTBAJSMEDH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]ethanone
• 别名: (2R*,6S*)-2-allyl-1-(1H-imidazol-1-ylacetyl)-6-phenyl-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): 2.1813052
• LogD (pH = 7.4): 2.6457386
• Log P: 2.7051148
• 摩尔折射率: 92.585 cm^3
• 极化性: 35.15473 Å^3
• 极化表面积: 38.13 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: 2.61
• LOG S: -3.67
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5