5-(hydroxymethyl)-2-methyl-4-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}pyridin-3-ol

• ChemBase编号: 443431
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(Cc2c(c(ncc2CO)C)O)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1c(CO)cnc(c1O)C)C
• InChI: InChI=1S/C17H24N2O2/c1-4-6-15-8-5-7-12(2)19(15)10-16-14(11-20)9-18-13(3)17(16)21/h4-5,7,9,12,15,20-21H,1,6,8,10-11H2,2-3H3/t12-,15-/m1/s1
• InChIKey: ZGTPUGSIRKVESO-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-{[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}pyridin-3-ol
• 别名: 4-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.2494135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2672646
• LogD (pH = 7.4): 0.33858806
• Log P: 0.98443264
• 摩尔折射率: 86.9434 cm^3
• 极化性: 32.9853 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.1
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5