methyl (1R,3S,3aR,6aS)-3-(dimethyl-1,2-oxazol-4-yl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 368102
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@@H](c1c(onc1C)C)N[C@]2(C(=O)OC)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c(C)onc1C
• InChI: InChI=1S/C15H19N3O5/c1-6-8(7(2)23-17-6)11-9-10(13(20)18(4)12(9)19)15(3,16-11)14(21)22-5/h9-11,16H,1-5H3/t9-,10-,11-,15-/m1/s1
• InChIKey: HTOCAWSWUAYNEY-UYUMYWFVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(dimethyl-1,2-oxazol-4-yl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-(dimethyl-1,2-oxazol-4-yl)-1,5-dimethyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-(3,5-dimethylisoxazol-4-yl)-1,5-dimethyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.779376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.841518
• LogD (pH = 7.4): -0.6557399
• Log P: -0.65277296
• 摩尔折射率: 78.8256 cm^3
• 极化性: 30.523558 Å^3

Provided by Chembridge

• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.36