(3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-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: 208087
• 分子式: C23H21N3O5S
• 平均质量: 451.49494
• 单一同位素质量: 451.12019179
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[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)c1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H21N3O5S/c1-32-9-8-15-18-19(23(25-15)13-4-2-3-5-14(13)24-22(23)29)21(28)26(20(18)27)12-6-7-16-17(10-12)31-11-30-16/h2-7,10,15,18-19,25H,8-9,11H2,1H3,(H,24,29)/t15-,18+,19-,23-/m0/s1
• InChIKey: MKDNVSRAXSLRMW-HZNUMKHLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-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'-(2H-1,3-benzodioxol-5-yl)-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: 164263997
• PubChem CID: 16402078

理论计算性质

• Log P: 1.8995324
• 摩尔折射率: 117.7258 cm^3
• 极化性: 45.704945 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.529576
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.54709923
• LogD (pH = 7.4): 1.1852875

分子性质

产品相关信息

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