(3'aS,6'aR)-5'-(2-methyl-5-nitrophenyl)-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: 195257
• 分子式: C23H22N4O5S
• 平均质量: 466.50958
• 单一同位素质量: 466.13109082
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)CCSC)c1cc([N+](=O)[O-])ccc1C
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)c1cc(ccc1C)[N+](=O)[O-])C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H22N4O5S/c1-12-7-8-13(27(31)32)11-17(12)26-20(28)18-16(9-10-33-2)25-23(19(18)21(26)29)14-5-3-4-6-15(14)24-22(23)30/h3-8,11,16,18-19,25H,9-10H2,1-2H3,(H,24,30)/t16?,18-,19+,23?/m1/s1
• InChIKey: JBEVVQKBUZUCMO-PBHGZRDXSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-(2-methyl-5-nitrophenyl)-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-methyl-5-nitrophenyl)-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: 164251167
• PubChem CID: 16398537

理论计算性质

• Acid pKa: 11.524338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2830738
• LogD (pH = 7.4): 2.0154474
• Log P: 2.7297046
• 摩尔折射率: 124.3248 cm^3
• 极化性: 46.877598 Å^3
• 极化表面积: 124.33 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds