(4aS,8aS)-2-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]-decahydroisoquinolin-4a-ol

• ChemBase编号: 457787
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H25N3O3/c1-14-5-7-15(8-6-14)18-22-12-17(19(25)23-18)20(26)24-11-10-21(27)9-3-2-4-16(21)13-24/h5-8,12,16,27H,2-4,9-11,13H2,1H3,(H,22,23,25)/t16-,21-/m0/s1
• InChIKey: ZDNODYYPRMBKEW-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-{[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]carbonyl}octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 10.787167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5644643
• LogD (pH = 7.4): 3.5642948
• Log P: 3.5644681
• 摩尔折射率: 114.4425 cm^3
• 极化性: 39.760765 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.65
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2