4-[(3R,3'S,3'aS,6'aR)-3'-(2-carbamoylethyl)-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]phenyl acetate

• ChemBase编号: 209733
• 分子式: C24H22N4O6
• 平均质量: 462.45468
• 单一同位素质量: 462.15393444
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@@H](N1)CCC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)OC(=O)C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H22N4O6/c1-12(29)34-14-8-6-13(7-9-14)28-21(31)19-17(10-11-18(25)30)27-24(20(19)22(28)32)15-4-2-3-5-16(15)26-23(24)33/h2-9,17,19-20,27H,10-11H2,1H3,(H2,25,30)(H,26,33)/t17-,19+,20-,24-/m0/s1
• InChIKey: OXPYVPHJYWNZLF-GHCZAOPSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,3'S,3'aS,6'aR)-3'-(2-carbamoylethyl)-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]phenyl acetate
• IUPAC传统名: 4-[(3R,3'S,3'aS,6'aR)-3'-(2-carbamoylethyl)-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate

登记号

• PubChem SID: 164265643
• PubChem CID: 16402927

理论计算性质

• Acid pKa: 11.532952
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.335687
• LogD (pH = 7.4): -0.60547745
• Log P: 0.07203827
• 摩尔折射率: 118.6152 cm^3
• 极化性: 45.856346 Å^3
• 极化表面积: 147.9 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