(2R,6R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 542113
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N1[C@@H](C=CC[C@H]1CC=C)C)c1oc(cc1)Cn1cncc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(o1)Cn1cncc1)C
• InChI: InChI=1S/C18H21N3O2/c1-3-5-15-7-4-6-14(2)21(15)18(22)17-9-8-16(23-17)12-20-11-10-19-13-20/h3-4,6,8-11,13-15H,1,5,7,12H2,2H3/t14-,15-/m1/s1
• InChIKey: BFOOXJPEBDYYLM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-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): 1.6955943
• LogD (pH = 7.4): 2.1601791
• Log P: 2.2217703
• 摩尔折射率: 90.7736 cm^3
• 极化性: 33.566498 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.26
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5