(3aR,7aS)-2-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 682628
• 分子式: C16H20F3N3
• 平均质量: 311.3453096
• 单一同位素质量: 311.16093232
• SMILES: c1(nc(nc(c1)C(C)C)C(F)(F)F)N1C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: CC(c1cc(nc(n1)C(F)(F)F)N1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C16H20F3N3/c1-10(2)13-7-14(21-15(20-13)16(17,18)19)22-8-11-5-3-4-6-12(11)9-22/h3-4,7,10-12H,5-6,8-9H2,1-2H3/t11-,12+
• InChIKey: WJUNFXIDMQKCRC-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[6-isopropyl-2-(trifluoromethyl)-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): 5.0429506
• LogD (pH = 7.4): 5.0430493
• Log P: 5.043051
• 摩尔折射率: 81.8925 cm^3
• 极化性: 29.216234 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.41
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3