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

• ChemBase编号: 641035
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C21H28N2O2/c1-15-20(14-23-12-11-16-5-3-4-6-18(16)13-23)22-21(25-15)17-7-9-19(24-2)10-8-17/h7-10,16,18H,3-6,11-14H2,1-2H3/t16-,18-/m0/s1
• InChIKey: ZMSWCRJLLFTFTL-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-{[2-(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): 0.9372277
• LogD (pH = 7.4): 2.6544876
• Log P: 3.9324358
• 摩尔折射率: 110.0644 cm^3
• 极化性: 39.354614 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: 4.62
• LOG S: -3.9
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3