2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 558710
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: [C@]1([C@@H]2[C@@H](N(Cc3cc(=O)c(co3)OC)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: COc1coc(cc1=O)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H27NO4/c1-26-21-15-27-17(13-20(21)24)14-23-12-11-22(25,16-7-3-2-4-8-16)18-9-5-6-10-19(18)23/h2-4,7-8,13,15,18-19,25H,5-6,9-12,14H2,1H3/t18-,19-,22+/m0/s1
• InChIKey: LWHXZIWURJFYTL-CNNODRBYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 13.79086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4985511
• LogD (pH = 7.4): 2.2058766
• Log P: 2.686657
• 摩尔折射率: 106.1282 cm^3
• 极化性: 40.721645 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.37
• LOG S: -2.91
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4