(3'aS,6'aR)-3'-benzyl-5'-cyclopentyl-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: 210061
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(C2CCCC2)C(=O)[C@@H]2[C@H]1C(Cc1ccccc1)NC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C25H25N3O3/c29-22-20-19(14-15-8-2-1-3-9-15)27-25(17-12-6-7-13-18(17)26-24(25)31)21(20)23(30)28(22)16-10-4-5-11-16/h1-3,6-9,12-13,16,19-21,27H,4-5,10-11,14H2,(H,26,31)/t19?,20-,21+,25?/m1/s1
• InChIKey: QBDRECKUDUUQCL-CCQQUTMYSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-benzyl-5'-cyclopentyl-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)-3'-benzyl-5'-cyclopentyl-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: 164265971
• PubChem CID: 16403095

理论计算性质

• Acid pKa: 12.501662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46767178
• LogD (pH = 7.4): 2.2017264
• Log P: 2.9779403
• 摩尔折射率: 116.1248 cm^3
• 极化性: 44.94673 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 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