(3aR,7aS)-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 494414
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H19N3O/c1-10-7-14(17-11(2)16-10)15(19)18-8-12-5-3-4-6-13(12)9-18/h3-4,7,12-13H,5-6,8-9H2,1-2H3/t12-,13+
• InChIKey: BDZXXEJZXKRBLM-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-(2,6-dimethylpyrimidine-4-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-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): 1.5997857
• LogD (pH = 7.4): 1.599889
• Log P: 1.5998904
• 摩尔折射率: 75.4386 cm^3
• 极化性: 27.942156 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.04
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 1