2-hydroxy-5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzoic acid

• ChemBase编号: 587853
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)Cc1cc(C(=O)O)c(cc1)O
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1ccc(c(c1)C(=O)O)O)CC=C)C
• InChI: InChI=1S/C20H25NO3/c1-4-6-16-10-14(3)11-17(7-5-2)21(16)13-15-8-9-19(22)18(12-15)20(23)24/h4-5,8-10,12,16-17,22H,1-2,6-7,11,13H2,3H3,(H,23,24)/t16-,17-/m0/s1
• InChIKey: JOFCBGZDWFKSCA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}benzoic acid
• 别名: 5-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.2303653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2346807
• LogD (pH = 7.4): 2.231553
• Log P: 2.2347212
• 摩尔折射率: 98.4002 cm^3
• 极化性: 37.271366 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 3.37
• LOG S: -3.88
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7