(3'aS,6'aR)-5'-cyclopentyl-7-methyl-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: 210679
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N2)CCSC)C(=O)Nc2c1cccc2C
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2cccc1C
• InChI: InChI=1S/C22H27N3O3S/c1-12-6-5-9-14-18(12)23-21(28)22(14)17-16(15(24-22)10-11-29-2)19(26)25(20(17)27)13-7-3-4-8-13/h5-6,9,13,15-17,24H,3-4,7-8,10-11H2,1-2H3,(H,23,28)/t15?,16-,17+,22?/m1/s1
• InChIKey: FRCWUYJLWKGFRZ-IZCOPSDLSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-cyclopentyl-7-methyl-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'-cyclopentyl-7-methyl-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: 164266589
• PubChem CID: 16403433

理论计算性质

• Acid pKa: 12.606288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.013528205
• LogD (pH = 7.4): 1.747725
• Log P: 2.4864638
• 摩尔折射率: 113.6357 cm^3
• 极化性: 43.873795 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

• 分类: Derivatives & analogs of Natural Compounds