2-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 633176
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(Cc2c(C(=O)O)cccn2)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1ncccc1C(=O)O)CC=C)C
• InChI: InChI=1S/C19H24N2O2/c1-4-7-15-11-14(3)12-16(8-5-2)21(15)13-18-17(19(22)23)9-6-10-20-18/h4-6,9-11,15-16H,1-2,7-8,12-13H2,3H3,(H,22,23)/t15-,16-/m0/s1
• InChIKey: CCOGSIYPKQCVBO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.0940707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7527001
• LogD (pH = 7.4): 0.7378683
• Log P: 0.75320846
• 摩尔折射率: 93.7402 cm^3
• 极化性: 35.772854 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.91
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7