5-(hydroxymethyl)-4-{[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]methyl}-2-methylpyridin-3-ol

• ChemBase编号: 770747
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(c(ncc1CO)C)O)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1c(CO)cnc(c1O)C)cccc3
• InChI: InChI=1S/C20H24N2O4/c1-13-19(25)16(14(9-23)6-21-13)7-22-8-17-15-4-2-3-5-18(15)26-12-20(17,10-22)11-24/h2-6,17,23-25H,7-12H2,1H3/t17-,20-/m1/s1
• InChIKey: WEFNDYJOSMNURI-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-4-{[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]methyl}-2-methylpyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-4-{[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]methyl}-2-methylpyridin-3-ol
• 别名: 5-(hydroxymethyl)-4-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]methyl}-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.209304
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8701503
• LogD (pH = 7.4): -1.2035547
• Log P: -0.67971534
• 摩尔折射率: 98.5607 cm^3
• 极化性: 38.032417 Å^3
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.65
• LOG S: -1.35
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 4