2-[(3'aS,6'aR)-5-chloro-5'-[(4-methoxyphenyl)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]acetamide

• ChemBase编号: 209029
• 分子式: C23H21ClN4O5
• 平均质量: 468.88964
• 单一同位素质量: 468.12004747
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C23H21ClN4O5/c1-33-13-5-2-11(3-6-13)10-28-20(30)18-16(9-17(25)29)27-23(19(18)21(28)31)14-8-12(24)4-7-15(14)26-22(23)32/h2-8,16,18-19,27H,9-10H2,1H3,(H2,25,29)(H,26,32)/t16?,18-,19+,23?/m1/s1
• InChIKey: TULIUXKYVWOXJD-PBHGZRDXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3'aS,6'aR)-5-chloro-5'-[(4-methoxyphenyl)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]acetamide
• IUPAC传统名: 2-[(3'aS,6'aR)-5-chloro-5'-[(4-methoxyphenyl)methyl]-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: 164264939
• PubChem CID: 16402560

理论计算性质

• Acid pKa: 12.464099
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.019112
• LogD (pH = 7.4): 0.47182482
• Log P: 0.6890042
• 摩尔折射率: 118.8308 cm^3
• 极化性: 45.84197 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