methyl 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 524692
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(nc(oc1)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H26N2O4/c1-26-20(24)17-14-27-19(22-17)13-23-12-11-21(25,15-7-3-2-4-8-15)16-9-5-6-10-18(16)23/h2-4,7-8,14,16,18,25H,5-6,9-13H2,1H3/t16-,18-,21+/m0/s1
• InChIKey: LNEZLCTWVIRAIJ-DJPFJPOOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.790857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67253405
• LogD (pH = 7.4): 2.3184042
• Log P: 2.484593
• 摩尔折射率: 100.6749 cm^3
• 极化性: 39.44146 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.64
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5