(3aR,7aS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 339599
• 分子式: C15H21N3
• 平均质量: 243.34734
• 单一同位素质量: 243.17354769
• SMILES: N1(c2nc(ncc2CC)C)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: CCc1cnc(nc1N1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C15H21N3/c1-3-12-8-16-11(2)17-15(12)18-9-13-6-4-5-7-14(13)10-18/h4-5,8,13-14H,3,6-7,9-10H2,1-2H3/t13-,14+
• InChIKey: SHAXURWKACUFLH-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-(5-ethyl-2-methyl-4-pyrimidinyl)-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): 2.8529751
• LogD (pH = 7.4): 3.4922242
• Log P: 3.5120285
• 摩尔折射率: 76.7316 cm^3
• 极化性: 28.082119 Å^3
• 极化表面积: 29.02 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.65
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2