(3'aS,6'aR)-5-methyl-3'-[2-(methylsulfanyl)ethyl]-5'-(2-phenylethyl)-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: 212319
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCSC)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C25H27N3O3S/c1-15-8-9-18-17(14-15)25(24(31)26-18)21-20(19(27-25)11-13-32-2)22(29)28(23(21)30)12-10-16-6-4-3-5-7-16/h3-9,14,19-21,27H,10-13H2,1-2H3,(H,26,31)/t19?,20-,21+,25?/m1/s1
• InChIKey: BDYLUWBKBGWIEL-CCQQUTMYSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5-methyl-3'-[2-(methylsulfanyl)ethyl]-5'-(2-phenylethyl)-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-methyl-3'-[2-(methylsulfanyl)ethyl]-5'-(2-phenylethyl)-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: 164268229
• PubChem CID: 16404388

理论计算性质

• Acid pKa: 12.732781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6790408
• LogD (pH = 7.4): 2.413124
• Log P: 3.1448963
• 摩尔折射率: 126.5901 cm^3
• 极化性: 48.658264 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 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