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

• ChemBase编号: 334514
• 分子式: C20H24F2N2O
• 平均质量: 346.4141664
• 单一同位素质量: 346.18566984
• SMILES: c1(nc(c(o1)C)CN1C[C@H]2[C@H](CC1)CCCC2)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1CN1CC[C@H]2[C@H](C1)CCCC2)c1cccc(c1F)F
• InChI: InChI=1S/C20H24F2N2O/c1-13-18(12-24-10-9-14-5-2-3-6-15(14)11-24)23-20(25-13)16-7-4-8-17(21)19(16)22/h4,7-8,14-15H,2-3,5-6,9-12H2,1H3/t14-,15-/m0/s1
• InChIKey: KNOXYFUYBAWCLE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-{[2-(2,3-difluorophenyl)-5-methyl-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): 1.4696563
• LogD (pH = 7.4): 3.2140262
• Log P: 4.3755107
• 摩尔折射率: 104.034 cm^3
• 极化性: 36.156334 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: 4.84
• LOG S: -4.62
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3