(3aR,7aS)-2-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 321419
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O3/c1-13-5-6-14-9-23(10-15(14)7-13)20(24)18-11-26-19(22-18)12-25-17-4-2-3-16(21)8-17/h2-5,8,11,14-15H,6-7,9-10,12H2,1H3/t14-,15+/m1/s1
• InChIKey: GFLLTTVKSHNVRI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8242443
• LogD (pH = 7.4): 2.8242443
• Log P: 2.8242443
• 摩尔折射率: 95.169 cm^3
• 极化性: 35.84067 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: 2.03
• LOG S: -3.53
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4