ethyl 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-5-chloro-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: 210289
• 分子式: C24H21ClN4O6
• 平均质量: 496.89974
• 单一同位素质量: 496.11496209
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C24H21ClN4O6/c1-2-35-22(33)11-3-6-13(7-4-11)29-20(31)18-16(10-17(26)30)28-24(19(18)21(29)32)14-9-12(25)5-8-15(14)27-23(24)34/h3-9,16,18-19,28H,2,10H2,1H3,(H2,26,30)(H,27,34)/t16?,18-,19+,24?/m1/s1
• InChIKey: GTSCOLQJGCZSNV-VETPGCHDSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-5-chloro-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'-(carbamoylmethyl)-5-chloro-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: 164266199
• PubChem CID: 16403219

理论计算性质

• Acid pKa: 11.508026
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.56662965
• LogD (pH = 7.4): 0.92312753
• Log P: 1.1404457
• 摩尔折射率: 124.3065 cm^3
• 极化性: 47.77177 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