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

• ChemBase编号: 595551
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)[C@@H](N[C@@H]2c1nc(cs1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N3O4S/c1-21-16(22)11-12(17(21)23)14(18(24)25-2)20-13(11)15-19-10(8-26-15)9-6-4-3-5-7-9/h3-8,11-14,20H,1-2H3/t11-,12+,13+,14-/m1/s1
• InChIKey: CPLVFQGGLIHTLI-ZOBORPQBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-(4-phenyl-1,3-thiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-(4-phenyl-1,3-thiazol-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-5-methyl-4,6-dioxo-3-(4-phenyl-1,3-thiazol-2-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.979712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0916554
• LogD (pH = 7.4): 1.1356181
• Log P: 1.1362084
• 摩尔折射率: 92.3038 cm^3
• 极化性: 37.771442 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.7
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4