(2R,6R)-6-methyl-1-(3-methylfuran-2-carbonyl)-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 642186
• 分子式: C15H19NO2
• 平均质量: 245.31686
• 单一同位素质量: 245.14157885
• SMILES: C(=O)(N1[C@@H](C=CC[C@H]1CC=C)C)c1c(cco1)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1occc1C)C
• InChI: InChI=1S/C15H19NO2/c1-4-6-13-8-5-7-12(3)16(13)15(17)14-11(2)9-10-18-14/h4-5,7,9-10,12-13H,1,6,8H2,2-3H3/t12-,13-/m1/s1
• InChIKey: YSLHXBAUPMRAHA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-6-methyl-1-(3-methylfuran-2-carbonyl)-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-2-methyl-1-(3-methylfuran-2-carbonyl)-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-(3-methyl-2-furoyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9855113
• LogD (pH = 7.4): 2.9855113
• Log P: 2.9855113
• 摩尔折射率: 73.4732 cm^3
• 极化性: 27.155483 Å^3
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.82
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 3