3-[(3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-7-methyl-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]propanamide

• ChemBase编号: 210206
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4C)NC([C@H]2C1=O)CCC(=O)N)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CCC(=O)N)C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C25H26N4O5/c1-13-6-5-8-15-21(13)27-24(33)25(15)20-19(16(28-25)10-11-18(26)30)22(31)29(23(20)32)12-14-7-3-4-9-17(14)34-2/h3-9,16,19-20,28H,10-12H2,1-2H3,(H2,26,30)(H,27,33)/t16?,19-,20+,25?/m1/s1
• InChIKey: CKTMFWXZDIHQKN-KMXYGCORSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266116
• PubChem CID: 16403179

理论计算性质

• Acid pKa: 12.605667
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5486588
• LogD (pH = 7.4): 0.18434604
• Log P: 0.8870421
• 摩尔折射率: 123.8222 cm^3
• 极化性: 47.52281 Å^3
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6
• 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