(4aS,8aS)-2-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase编号: 735132
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(c(c(ncc1CO)C)O)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: OCc1cnc(c(c1CN1CC[C@@]2([C@H](C1)CCCC2)O)O)C
• InChI: InChI=1S/C17H26N2O3/c1-12-16(21)15(13(11-20)8-18-12)10-19-7-6-17(22)5-3-2-4-14(17)9-19/h8,14,20-22H,2-7,9-11H2,1H3/t14-,17-/m0/s1
• InChIKey: IAFCQHMPHUBTCN-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 7.5089498
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4606829
• LogD (pH = 7.4): -0.878533
• Log P: -0.5879663
• 摩尔折射率: 85.9338 cm^3
• 极化性: 33.36131 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.31
• LOG S: -0.69
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3