(3R,3'S,3'aS,6'aR)-5'-(2-methylphenyl)-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: 208859
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCSC)c1c(C)cccc1
• Canonical SMILES: CSCC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccccc1C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H23N3O3S/c1-13-7-3-6-10-17(13)26-20(27)18-16(11-12-30-2)25-23(19(18)21(26)28)14-8-4-5-9-15(14)24-22(23)29/h3-10,16,18-19,25H,11-12H2,1-2H3,(H,24,29)/t16-,18+,19-,23-/m0/s1
• InChIKey: LOIJDOPVJYLUIV-FAODYONGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,3'aS,6'aR)-5'-(2-methylphenyl)-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: (3R,3'S,3'aS,6'aR)-5'-(2-methylphenyl)-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: 164264769
• PubChem CID: 16402468

理论计算性质

• Acid pKa: 11.529299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3430888
• LogD (pH = 7.4): 2.075475
• Log P: 2.7897203
• 摩尔折射率: 117.0001 cm^3
• 极化性: 44.962105 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

• 简要说明: Rotamers (3:2)
• 分类: Derivatives & analogs of Natural Compounds