(3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-6,7-dimethyl-3'-(propan-2-yl)-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: 208446
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N2)C(C)C)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(C)C)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C26H29N3O4/c1-13(2)21-19-20(24(31)29(23(19)30)12-16-7-9-17(33-5)10-8-16)26(28-21)18-11-6-14(3)15(4)22(18)27-25(26)32/h6-11,13,19-21,28H,12H2,1-5H3,(H,27,32)/t19-,20-,21?,26?/m0/s1
• InChIKey: YRMOPAGMKRTMFB-YDWZINQJSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-6,7-dimethyl-3'-(propan-2-yl)-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'-isopropyl-5'-[(4-methoxyphenyl)methyl]-6,7-dimethyl-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: 164264356
• PubChem CID: 16402251

理论计算性质

• Acid pKa: 12.616519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74297565
• LogD (pH = 7.4): 2.4511006
• Log P: 3.448052
• 摩尔折射率: 125.2464 cm^3
• 极化性: 48.041508 Å^3
• 极化表面积: 87.74 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