3-[(3'aS,6'aR)-5'-[(2-chlorophenyl)methyl]-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]propanoic acid

• ChemBase编号: 210808
• 分子式: C23H20ClN3O5
• 平均质量: 453.875
• 单一同位素质量: 453.10914844
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)CCC(=O)O)Cc1c(Cl)cccc1
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1Cl)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H20ClN3O5/c24-14-7-3-1-5-12(14)11-27-20(30)18-16(9-10-17(28)29)26-23(19(18)21(27)31)13-6-2-4-8-15(13)25-22(23)32/h1-8,16,18-19,26H,9-11H2,(H,25,32)(H,28,29)/t16?,18-,19+,23?/m1/s1
• InChIKey: WAOXBBSUUZMITJ-PBHGZRDXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266718
• PubChem CID: 16403500

理论计算性质

• Acid pKa: 3.4851928
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5308335
• LogD (pH = 7.4): -0.5836084
• Log P: -0.5301372
• 摩尔折射率: 115.3004 cm^3
• 极化性: 44.463993 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 5
• 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