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

• ChemBase编号: 739582
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)CC)c1cc(sc1)C(=O)C
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1csc(c1)C(=O)C)(CC)C(=O)OC
• InChI: InChI=1S/C18H22N2O5S/c1-5-18(17(24)25-4)13-12(15(22)20(6-2)16(13)23)14(19-18)10-7-11(9(3)21)26-8-10/h7-8,12-14,19H,5-6H2,1-4H3/t12-,13-,14-,18-/m1/s1
• InChIKey: PWHREZWDZBHAAD-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.48308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.676211
• LogD (pH = 7.4): 0.9955494
• Log P: 1.0016093
• 摩尔折射率: 94.2077 cm^3
• 极化性: 37.056232 Å^3
• 极化表面积: 92.78 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: 1.28
• LOG S: -3.05
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6