1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 725388
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C15H20N2O2/c1-10-3-4-12-8-17(9-13(12)5-10)15(18)7-14-6-11(2)16-19-14/h3,6,12-13H,4-5,7-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: RSYMSNLNZXIBCC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (3aR*,7aS*)-5-methyl-2-[(3-methyl-5-isoxazolyl)acetyl]-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): 1.1099097
• LogD (pH = 7.4): 1.1099144
• Log P: 1.1099144
• 摩尔折射率: 74.1748 cm^3
• 极化性: 27.84465 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.86
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2