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

• ChemBase编号: 345589
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: c1(nc(c(o1)C)CN1C[C@H]2[C@H](CC1)CCCC2)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CC[C@H]2[C@H](C1)CCCC2)c1ccccc1C
• InChI: InChI=1S/C21H28N2O/c1-15-7-3-6-10-19(15)21-22-20(16(2)24-21)14-23-12-11-17-8-4-5-9-18(17)13-23/h3,6-7,10,17-18H,4-5,8-9,11-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: DXLNSMKXFNHEQG-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5952127
• LogD (pH = 7.4): 3.307486
• Log P: 4.6035285
• 摩尔折射率: 108.6424 cm^3
• 极化性: 38.62576 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.26
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3