(3'aS,6'aR)-5'-cyclopentyl-6,7-dimethyl-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: 207798
• 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)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C23H29N3O3S/c1-12-8-9-15-19(13(12)2)24-22(29)23(15)18-17(16(25-23)10-11-30-3)20(27)26(21(18)28)14-6-4-5-7-14/h8-9,14,16-18,25H,4-7,10-11H2,1-3H3,(H,24,29)/t16?,17-,18+,23?/m1/s1
• InChIKey: HZUZNQSIBXXFOD-VQFNIZELSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-cyclopentyl-6,7-dimethyl-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-6,7-dimethyl-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: 164263708
• PubChem CID: 16401929

理论计算性质

• Acid pKa: 12.616567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49769
• LogD (pH = 7.4): 2.2319038
• Log P: 2.999885
• 摩尔折射率: 118.6769 cm^3
• 极化性: 45.635757 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