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

• ChemBase编号: 768833
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: c1(nc(c(o1)C)CN1C[C@H]2[C@H](CC1)CCCC2)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CC[C@H]2[C@H](C1)CCCC2)c1cscc1
• InChI: InChI=1S/C18H24N2OS/c1-13-17(19-18(21-13)16-7-9-22-12-16)11-20-8-6-14-4-2-3-5-15(14)10-20/h7,9,12,14-15H,2-6,8,10-11H2,1H3/t14-,15-/m0/s1
• InChIKey: JOLBFCMCOULEGY-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-{[5-methyl-2-(3-thienyl)-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): 0.93092567
• LogD (pH = 7.4): 2.6663532
• Log P: 3.870549
• 摩尔折射率: 100.707 cm^3
• 极化性: 35.496014 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: 4.51
• LOG S: -4.0
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3