(3'aS,6'aR)-5'-cyclopentyl-7-ethyl-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: 210323
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N2)CCSC)C(=O)Nc2c1cccc2CC
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2cccc1CC
• InChI: InChI=1S/C23H29N3O3S/c1-3-13-7-6-10-15-19(13)24-22(29)23(15)18-17(16(25-23)11-12-30-2)20(27)26(21(18)28)14-8-4-5-9-14/h6-7,10,14,16-18,25H,3-5,8-9,11-12H2,1-2H3,(H,24,29)/t16?,17-,18+,23?/m1/s1
• InChIKey: NIYSKYYDTNLVOT-VQFNIZELSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-cyclopentyl-7-ethyl-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-ethyl-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: 164266233
• PubChem CID: 16403234

理论计算性质

• Acid pKa: 12.560454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46358538
• LogD (pH = 7.4): 2.197682
• Log P: 2.9310324
• 摩尔折射率: 118.2367 cm^3
• 极化性: 45.711163 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