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

• ChemBase编号: 590598
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)CC(C)C)c1sc(nc1)C
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1cnc(s1)C)(CC(C)C)C(=O)OC
• InChI: InChI=1S/C18H25N3O4S/c1-6-21-15(22)12-13(16(21)23)18(7-9(2)3,17(24)25-5)20-14(12)11-8-19-10(4)26-11/h8-9,12-14,20H,6-7H2,1-5H3/t12-,13-,14-,18-/m1/s1
• InChIKey: UOAXCHWDBORBPZ-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.645922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8734841
• LogD (pH = 7.4): 1.1714684
• Log P: 1.1769652
• 摩尔折射率: 95.4978 cm^3
• 极化性: 37.852047 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.54
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6