(4S,4aS,8aS)-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 625876
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2c(c(ncc2CO)C)O)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: OCc1cnc(c(c1CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)O)C
• InChI: InChI=1S/C23H30N2O3/c1-16-22(27)19(17(15-26)13-24-16)14-25-12-11-23(28,18-7-3-2-4-8-18)20-9-5-6-10-21(20)25/h2-4,7-8,13,20-21,26-28H,5-6,9-12,14-15H2,1H3/t20-,21-,23+/m0/s1
• InChIKey: AQMQNUNLQCAQIA-QNWVGRARSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-4-phenyldecahydroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.281383
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.131365
• LogD (pH = 7.4): 0.40218553
• Log P: 1.1662606
• 摩尔折射率: 110.2166 cm^3
• 极化性: 42.945385 Å^3
• 极化表面积: 76.82 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: 5
• 质子供体: 3
• Log P: 1.65
• LOG S: -2.39
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4