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

• ChemBase编号: 618479
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1nc(oc1C)c1c(Cl)cccc1)C
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C18H18ClN3O3/c1-10-15(20-16(25-10)11-5-3-4-6-14(11)19)9-22-7-12-13(8-22)18(24)21(2)17(12)23/h3-6,12-13H,7-9H2,1-2H3/t12-,13+
• InChIKey: DATVAOQZKRXKCW-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.255383
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8303639
• LogD (pH = 7.4): 0.9227802
• Log P: 1.558171
• 摩尔折射率: 103.1979 cm^3
• 极化性: 36.3505 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.39
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3