(3aR,6aS)-5-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 644507
• 分子式: C18H16F3N3O3
• 平均质量: 379.3331496
• 单一同位素质量: 379.11437605
• SMILES: [C@H]12[C@H](C(=O)NC1=O)CN(C2)Cc1nc(oc1C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1CN(C2)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O3/c1-9-14(8-24-6-12-13(7-24)16(26)23-15(12)25)22-17(27-9)10-3-2-4-11(5-10)18(19,20)21/h2-5,12-13H,6-8H2,1H3,(H,23,25,26)/t12-,13+
• InChIKey: QZOKDHMOOAEBIM-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.804582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74988943
• LogD (pH = 7.4): 0.9959051
• Log P: 1.5113633
• 摩尔折射率: 99.4701 cm^3
• 极化性: 33.773365 Å^3
• 极化表面积: 75.44 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.08
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3