2-(4-{[(3aR,6aS)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-2-chlorophenoxy)acetamide

• ChemBase编号: 351265
• 分子式: C16H18ClN3O4
• 平均质量: 351.78482
• 单一同位素质量: 351.09858375
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1cc(c(OCC(=O)N)cc1)Cl)C
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C
• InChI: InChI=1S/C16H18ClN3O4/c1-19-15(22)10-6-20(7-11(10)16(19)23)5-9-2-3-13(12(17)4-9)24-8-14(18)21/h2-4,10-11H,5-8H2,1H3,(H2,18,21)/t10-,11+
• InChIKey: JRQSNUSZGQNDNK-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3aR,6aS)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-2-chlorophenoxy)acetamide
• IUPAC传统名: 2-(4-{[(3aR,6aS)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}-2-chlorophenoxy)acetamide
• 别名: 2-(2-chloro-4-{[(3aR*,6aS*)-5-methyl-4,6-dioxohexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.392384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5430057
• LogD (pH = 7.4): -0.7935891
• Log P: -0.17615442
• 摩尔折射率: 87.1294 cm^3
• 极化性: 33.971195 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.19
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5