(3'aS,6'aR)-7-ethyl-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: 211088
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCSC)C(=O)Nc2c1cccc2CC
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1CC
• InChI: InChI=1S/C26H29N3O3S/c1-3-17-10-7-11-18-22(17)27-25(32)26(18)21-20(19(28-26)13-15-33-2)23(30)29(24(21)31)14-12-16-8-5-4-6-9-16/h4-11,19-21,28H,3,12-15H2,1-2H3,(H,27,32)/t19?,20-,21+,26?/m1/s1
• InChIKey: OZPDLDAFYHUBIS-FTUOTLPMSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-7-ethyl-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)-7-ethyl-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: 164266998
• PubChem CID: 16403651

理论计算性质

• Acid pKa: 12.56084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.122005
• LogD (pH = 7.4): 2.856102
• Log P: 3.589465
• 摩尔折射率: 131.1911 cm^3
• 极化性: 50.49925 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 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