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

• ChemBase编号: 465172
• 分子式: C15H17ClN2O4S
• 平均质量: 356.82448
• 单一同位素质量: 356.05975571
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1sc(cc1)Cl
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(s1)Cl
• InChI: InChI=1S/C15H17ClN2O4S/c1-4-15(14(21)22-3)10-9(12(19)18(2)13(10)20)11(17-15)7-5-6-8(16)23-7/h5-6,9-11,17H,4H2,1-3H3/t9-,10-,11-,15-/m1/s1
• InChIKey: GRGHIZFOFXDDSI-UYUMYWFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.684116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5242527
• LogD (pH = 7.4): 1.8509345
• Log P: 1.8571945
• 摩尔折射率: 83.021 cm^3
• 极化性: 33.44228 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4