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

• ChemBase编号: 338287
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)cc(no1)CC(C)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C17H24N2O2/c1-11(2)6-15-8-16(21-18-15)17(20)19-9-13-5-4-12(3)7-14(13)10-19/h4,8,11,13-14H,5-7,9-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: POENUVLMLAINPT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[(3-isobutyl-5-isoxazolyl)carbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.561872
• LogD (pH = 7.4): 2.5618727
• Log P: 2.5618727
• 摩尔折射率: 83.8999 cm^3
• 极化性: 31.318344 Å^3
• 极化表面积: 46.34 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: 2.26
• LOG S: -3.23
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3