ethyl 4-[(3'aS,6'aR)-3'-(2-carbamoylethyl)-6-chloro-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]-5'-yl]benzoate

• ChemBase编号: 210869
• 分子式: C26H25ClN4O6
• 平均质量: 524.9529
• 单一同位素质量: 524.14626222
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)C(N2)CCC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CCC(=O)N)C(=O)Nc2c1ccc(c2C)Cl
• InChI: InChI=1S/C26H25ClN4O6/c1-3-37-24(35)13-4-6-14(7-5-13)31-22(33)19-17(10-11-18(28)32)30-26(20(19)23(31)34)15-8-9-16(27)12(2)21(15)29-25(26)36/h4-9,17,19-20,30H,3,10-11H2,1-2H3,(H2,28,32)(H,29,36)/t17?,19-,20+,26?/m1/s1
• InChIKey: HLUDPJMHBYAGPQ-KKROQMRUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266779
• PubChem CID: 16403530

理论计算性质

• Acid pKa: 11.511429
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.3930217
• LogD (pH = 7.4): 1.3296101
• Log P: 1.9425282
• 摩尔折射率: 134.1027 cm^3
• 极化性: 51.357574 Å^3
• 极化表面积: 147.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds