2-[(3R,3'S,3'aS,6'aR)-5'-(2,6-dimethylphenyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

• ChemBase编号: 209533
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CC(=O)N)c1c(cccc1C)C
• Canonical SMILES: NC(=O)C[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1c(C)cccc1C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H22N4O4/c1-11-6-5-7-12(2)19(11)27-20(29)17-15(10-16(24)28)26-23(18(17)21(27)30)13-8-3-4-9-14(13)25-22(23)31/h3-9,15,17-18,26H,10H2,1-2H3,(H2,24,28)(H,25,31)/t15-,17+,18-,23-/m0/s1
• InChIKey: KKCMBYWXNTULDW-XITLKHQFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,3'S,3'aS,6'aR)-5'-(2,6-dimethylphenyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide
• IUPAC传统名: 2-[(3R,3'S,3'aS,6'aR)-5'-(2,6-dimethylphenyl)-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

登记号

• PubChem SID: 164265443
• PubChem CID: 11876381

理论计算性质

• Acid pKa: 11.518432
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.64916354
• LogD (pH = 7.4): 0.9190294
• Log P: 1.2029588
• 摩尔折射率: 112.8102 cm^3
• 极化性: 43.062 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds