(3aR,7aS)-5-methyl-2-(5-propyl-1,2,4-oxadiazol-3-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 745337
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: c1(nc(on1)CCC)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CCCc1onc(n1)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C14H21N3O/c1-3-4-13-15-14(16-18-13)17-8-11-6-5-10(2)7-12(11)9-17/h5,11-12H,3-4,6-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: SQDKYXMDOQNYAQ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-(5-propyl-1,2,4-oxadiazol-3-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-(5-propyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-(5-propyl-1,2,4-oxadiazol-3-yl)-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): 3.1488636
• LogD (pH = 7.4): 3.1488647
• Log P: 3.1488647
• 摩尔折射率: 73.9999 cm^3
• 极化性: 26.892906 Å^3
• 极化表面积: 42.16 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: 2.68
• LOG S: -3.29
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3