2-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzoic acid

• ChemBase编号: 833633
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: N1(Cc2c(C(=O)O)cccc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C17H21NO2/c1-3-7-15-10-6-8-13(2)18(15)12-14-9-4-5-11-16(14)17(19)20/h3-6,8-9,11,13,15H,1,7,10,12H2,2H3,(H,19,20)/t13-,15-/m1/s1
• InChIKey: GHQCXTYRHPFENM-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}benzoic acid
• 别名: 2-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1208367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9807747
• LogD (pH = 7.4): 0.980221
• Log P: 0.9817451
• 摩尔折射率: 82.9682 cm^3
• 极化性: 31.388214 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 3.92
• LOG S: -4.53
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5