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

• ChemBase编号: 636295
• 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@@H]2c1sc(C#CC(O)(C)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C18H20N2O5S/c1-18(2,24)8-7-9-5-6-10(26-9)13-11-12(14(19-13)17(23)25-4)16(22)20(3)15(11)21/h5-6,11-14,19,24H,1-4H3/t11-,12+,13-,14-/m1/s1
• InChIKey: IQTWUFOOAXHPAX-XJFOESAGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-[5-(3-hydroxy-3-methylbut-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)-3-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-5-methyl-4,6-dioxo-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-[5-(3-hydroxy-3-methylbut-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: 13.632642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39314887
• LogD (pH = 7.4): 0.66314834
• Log P: 0.667951
• 摩尔折射率: 91.1079 cm^3
• 极化性: 36.51765 Å^3
• 极化表面积: 95.94 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: 2
• Log P: -0.34
• LOG S: -2.96
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5