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

• ChemBase编号: 758335
• 分子式: C18H20N2O5S
• 平均质量: 376.4268
• 单一同位素质量: 376.10929275
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(CC)C(=O)OC
• InChI: InChI=1S/C18H20N2O5S/c1-4-18(17(24)25-3)13-12(15(22)20(2)16(13)23)14(19-18)11-8-10(9-26-11)6-5-7-21/h8-9,12-14,19,21H,4,7H2,1-3H3/t12-,13-,14-,18-/m1/s1
• InChIKey: IUVBBNBBIFKUSS-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.992587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.345627
• LogD (pH = 7.4): 0.7838768
• Log P: 0.7936481
• 摩尔折射率: 91.5041 cm^3
• 极化性: 36.50798 Å^3
• 极化表面积: 95.94 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: 2
• Log P: -0.01
• LOG S: -3.25
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6