(4aS,8aR)-2-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-decahydroisoquinoline

• ChemBase编号: 562920
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C20H23FN2O3/c21-16-6-3-7-17(10-16)25-13-19-22-18(12-26-19)20(24)23-9-8-14-4-1-2-5-15(14)11-23/h3,6-7,10,12,14-15H,1-2,4-5,8-9,11,13H2/t14-,15-/m0/s1
• InChIKey: JWCVLBBMUSSLCT-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3094196
• LogD (pH = 7.4): 3.3094196
• Log P: 3.3094196
• 摩尔折射率: 94.4484 cm^3
• 极化性: 36.088253 Å^3
• 极化表面积: 55.57 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: 3.28
• LOG S: -4.48
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4