(4aS,8aR)-2-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-decahydroisoquinoline

• ChemBase编号: 707692
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: c1(nc(c(o1)C)CN1C[C@H]2[C@H](CC1)CCCC2)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C21H27FN2O2/c1-14-20(13-24-10-9-15-5-3-4-6-16(15)12-24)23-21(26-14)18-8-7-17(25-2)11-19(18)22/h7-8,11,15-16H,3-6,9-10,12-13H2,1-2H3/t15-,16-/m0/s1
• InChIKey: YPIWUIARUWROAQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1520892
• LogD (pH = 7.4): 2.8920887
• Log P: 4.0751376
• 摩尔折射率: 110.2808 cm^3
• 极化性: 39.002605 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.09
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3