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

• ChemBase编号: 572795
• 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)C)[C@H](N[C@]2(C(=O)OC)C(C)C)c1nc(cs1)C(C)C
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1scc(n1)C(C)C)C(C)C
• InChI: InChI=1S/C18H25N3O4S/c1-8(2)10-7-26-14(19-10)13-11-12(16(23)21(5)15(11)22)18(20-13,9(3)4)17(24)25-6/h7-9,11-13,20H,1-6H3/t11-,12-,13+,18-/m1/s1
• InChIKey: XAAIAIYTDVYPJL-ZIVKBKJYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.551754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7145315
• LogD (pH = 7.4): 1.7971245
• Log P: 1.7982861
• 摩尔折射率: 95.0414 cm^3
• 极化性: 37.85053 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.42
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5