(3R,3'S,3'aS,6'aR)-5'-(4-ethylphenyl)-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: 209457
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)CC)[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)CC)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H25N3O3S/c1-3-14-8-10-15(11-9-14)27-21(28)19-18(12-13-31-2)26-24(20(19)22(27)29)16-6-4-5-7-17(16)25-23(24)30/h4-11,18-20,26H,3,12-13H2,1-2H3,(H,25,30)/t18-,19+,20-,24-/m0/s1
• InChIKey: MFRHGBHGAZKUNM-VKDGWMQASA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,3'aS,6'aR)-5'-(4-ethylphenyl)-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'-(4-ethylphenyl)-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: 164265367
• PubChem CID: 16402787

理论计算性质

• Acid pKa: 11.532143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7876569
• LogD (pH = 7.4): 2.52005
• Log P: 3.234289
• 摩尔折射率: 121.6011 cm^3
• 极化性: 46.80013 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