(3'aS,6'aR)-5'-[(2-chlorophenyl)methyl]-3'-[2-(methylsulfanyl)ethyl]-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: 210771
• 分子式: C23H22ClN3O3S
• 平均质量: 455.95708
• 单一同位素质量: 455.10704026
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)CCSC)Cc1c(Cl)cccc1
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1Cl)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H22ClN3O3S/c1-31-11-10-17-18-19(23(26-17)14-7-3-5-9-16(14)25-22(23)30)21(29)27(20(18)28)12-13-6-2-4-8-15(13)24/h2-9,17-19,26H,10-12H2,1H3,(H,25,30)/t17?,18-,19+,23?/m1/s1
• InChIKey: KHZCMGWSHOHJKU-FSTYKVKCSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-[(2-chlorophenyl)methyl]-3'-[2-(methylsulfanyl)ethyl]-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'-[2-(methylsulfanyl)ethyl]-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: 164266681
• PubChem CID: 16403479

理论计算性质

• Acid pKa: 12.501574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49923956
• LogD (pH = 7.4): 2.2327514
• Log P: 2.9468584
• 摩尔折射率: 121.5987 cm^3
• 极化性: 46.940422 Å^3
• 极化表面积: 78.51 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