(3aR,7aS)-2-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 342886
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: n1c(noc1COC)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: COCc1onc(n1)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C14H21N3O2/c1-10-3-4-11-6-17(7-12(11)5-10)8-13-15-14(9-18-2)19-16-13/h3,11-12H,4-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: PTJXJCPLBACORA-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.112529874
• LogD (pH = 7.4): 1.3944474
• Log P: 1.6176013
• 摩尔折射率: 74.9042 cm^3
• 极化性: 28.062449 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.95
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4