2-[(3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-6,7-dimethyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

• ChemBase编号: 210720
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N2)CC(=O)N)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C25H26N4O5/c1-12-4-9-16-21(13(12)2)27-24(33)25(16)20-19(17(28-25)10-18(26)30)22(31)29(23(20)32)11-14-5-7-15(34-3)8-6-14/h4-9,17,19-20,28H,10-11H2,1-3H3,(H2,26,30)(H,27,33)/t17?,19-,20+,25?/m1/s1
• InChIKey: PMFKKVJEXDPCGE-UIMQCXHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-6,7-dimethyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide
• IUPAC传统名: 2-[(3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-6,7-dimethyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

登记号

• PubChem SID: 164266630
• PubChem CID: 16403455

理论计算性质

• Acid pKa: 12.615533
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.80467623
• LogD (pH = 7.4): 0.7945848
• Log P: 1.1118022
• 摩尔折射率: 124.1084 cm^3
• 极化性: 47.44747 Å^3
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 5
• 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