(3R,3'S,3'aS,6'aR)-5'-(3,4-dimethylphenyl)-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: 208940
• 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)c3cc(c(cc3)C)C)[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(c(c1)C)C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H25N3O3S/c1-13-8-9-15(12-14(13)2)27-21(28)19-18(10-11-31-3)26-24(20(19)22(27)29)16-6-4-5-7-17(16)25-23(24)30/h4-9,12,18-20,26H,10-11H2,1-3H3,(H,25,30)/t18-,19+,20-,24-/m0/s1
• InChIKey: ZWDYXNOEIUTSHH-VKDGWMQASA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,3'aS,6'aR)-5'-(3,4-dimethylphenyl)-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'-(3,4-dimethylphenyl)-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: 164264850
• PubChem CID: 16402509

理论计算性质

• Acid pKa: 11.532101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8565096
• LogD (pH = 7.4): 2.5889027
• Log P: 3.3031418
• 摩尔折射率: 122.0413 cm^3
• 极化性: 46.724224 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: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds