(3S,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-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: 197759
• 分子式: C22H20ClN3O3S
• 平均质量: 441.9305
• 单一同位素质量: 441.0913902
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)Cl)[C@@H](N1)CCSC)C(=O)Nc1c2cccc1
• Canonical SMILES: CSCC[C@@H]1N[C@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)Cl)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H20ClN3O3S/c1-30-11-10-16-17-18(20(28)26(19(17)27)13-8-6-12(23)7-9-13)22(25-16)14-4-2-3-5-15(14)24-21(22)29/h2-9,16-18,25H,10-11H2,1H3,(H,24,29)/t16-,17+,18-,22+/m0/s1
• InChIKey: GNDTUGUQWOMULM-RQXXJAGISA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-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: (3S,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-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: 164253669
• PubChem CID: 16399030

理论计算性质

• Acid pKa: 11.530015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4337119
• LogD (pH = 7.4): 2.1660998
• Log P: 2.8803437
• 摩尔折射率: 116.7637 cm^3
• 极化性: 45.085896 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 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