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

• ChemBase编号: 600833
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: C(=O)(N1[C@@H](C=CC[C@H]1CC=C)C)Cn1c(ncc1)CC
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)Cn1ccnc1CC)C
• InChI: InChI=1S/C16H23N3O/c1-4-7-14-9-6-8-13(3)19(14)16(20)12-18-11-10-17-15(18)5-2/h4,6,8,10-11,13-14H,1,5,7,9,12H2,2-3H3/t13-,14-/m1/s1
• InChIKey: GOCBOFPTCQIJIN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]ethanone
• 别名: (2R*,6R*)-2-allyl-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-6-methyl-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): 1.1786047
• LogD (pH = 7.4): 1.9857926
• Log P: 2.1610503
• 摩尔折射率: 81.7886 cm^3
• 极化性: 31.000153 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: 2.53
• LOG S: -3.35
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5