(3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-7-methyl-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: 212853
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N1)C(C)C)C(=O)Nc1c2cccc1C
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(C)C)C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C25H27N3O4/c1-13(2)20-18-19(25(27-20)17-7-5-6-14(3)21(17)26-24(25)31)23(30)28(22(18)29)12-15-8-10-16(32-4)11-9-15/h5-11,13,18-20,27H,12H2,1-4H3,(H,26,31)/t18-,19-,20?,25?/m0/s1
• InChIKey: SWVRIMJCONVLAH-QXJVHLGASA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-7-methyl-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]-7-methyl-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: 164268763
• PubChem CID: 16404703

理论计算性质

• 极化性: 46.278866 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
• Acid pKa: 12.60623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25645205
• LogD (pH = 7.4): 1.9710869
• Log P: 2.9346306
• 摩尔折射率: 120.2052 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds