(3'aS,6'aR)-5'-[(2-chlorophenyl)methyl]-3'-methyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase编号: 208347
• 分子式: C21H18ClN3O3
• 平均质量: 395.83892
• 单一同位素质量: 395.10366913
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)C)Cc1c(Cl)cccc1
• Canonical SMILES: CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1Cl)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H18ClN3O3/c1-11-16-17(21(24-11)13-7-3-5-9-15(13)23-20(21)28)19(27)25(18(16)26)10-12-6-2-4-8-14(12)22/h2-9,11,16-17,24H,10H2,1H3,(H,23,28)/t11?,16-,17+,21?/m1/s1
• InChIKey: NCFKHNPDJQXDAA-RMDCJWFYSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-[(2-chlorophenyl)methyl]-3'-methyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC传统名: (3'aS,6'aR)-5'-[(2-chlorophenyl)methyl]-3'-methyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

登记号

• PubChem SID: 164264257
• PubChem CID: 16402204

理论计算性质

• Acid pKa: 12.501646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.081209406
• LogD (pH = 7.4): 1.6473324
• Log P: 2.29543
• 摩尔折射率: 104.51 cm^3
• 极化性: 40.20415 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 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