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

• ChemBase编号: 820700
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: n1c(oc(c1CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C25H30N2O3/c1-17-12-13-23(29-17)24-26-21(18(2)30-24)16-27-15-14-25(28,19-8-4-3-5-9-19)20-10-6-7-11-22(20)27/h3-5,8-9,12-13,20,22,28H,6-7,10-11,14-16H2,1-2H3/t20-,22-,25+/m0/s1
• InChIKey: YMHYURZIPBXVAO-UWDQQESISA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.790864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9528021
• LogD (pH = 7.4): 2.711579
• Log P: 3.7877107
• 摩尔折射率: 126.9643 cm^3
• 极化性: 45.684757 Å^3
• 极化表面积: 62.64 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: 4.75
• LOG S: -5.01
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 4