4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

• ChemBase编号: 493535
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: Cc1oc(nc1CN1C[C@@H]2[C@H](C1)CNC2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-11-16(10-24-8-13-6-22-7-14(13)9-24)23-17(25-11)12-3-2-4-15(5-12)18(19,20)21/h2-5,13-14,22H,6-10H2,1H3/t13-,14+
• InChIKey: SFIVGJSOTUEXFC-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• IUPAC传统名: 4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ylmethyl]-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• 别名: (3aR*,6aS*)-2-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3032093
• LogD (pH = 7.4): -1.0296048
• Log P: 2.229961
• 摩尔折射率: 99.3277 cm^3
• 极化性: 33.835064 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.29
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3