(3'aS,6'aR)-5'-cycloheptyl-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: 210270
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCCC3)C(N2)CCSC)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCCCC1)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C25H33N3O3S/c1-14-10-11-17-21(15(14)2)26-24(31)25(17)20-19(18(27-25)12-13-32-3)22(29)28(23(20)30)16-8-6-4-5-7-9-16/h10-11,16,18-20,27H,4-9,12-13H2,1-3H3,(H,26,31)/t18?,19-,20+,25?/m1/s1
• InChIKey: GZXPTFUWONXIAV-PXRUUTNOSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-cycloheptyl-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'-cycloheptyl-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: 164266180
• PubChem CID: 16403210

理论计算性质

• Acid pKa: 12.616567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3868273
• LogD (pH = 7.4): 3.121041
• Log P: 3.8890226
• 摩尔折射率: 127.8789 cm^3
• 极化性: 49.31345 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