(2R,6R)-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 721533
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1nc2n(c1F)c(C)ccc2)C
• InChI: InChI=1S/C18H20FN3O/c1-4-7-14-10-5-8-12(2)21(14)18(23)16-17(19)22-13(3)9-6-11-15(22)20-16/h4-6,8-9,11-12,14H,1,7,10H2,2-3H3/t12-,14-/m1/s1
• InChIKey: HNDXBEDZUAHTNJ-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: 2-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-3-fluoro-5-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8149445
• LogD (pH = 7.4): 2.8150237
• Log P: 2.8150246
• 摩尔折射率: 90.8681 cm^3
• 极化性: 32.916634 Å^3
• 极化表面积: 37.61 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: 2.76
• LOG S: -3.84
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3