ethyl 4-[(3R,3'S,3'aS,6'aR)-3'-benzyl-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: 209125
• 分子式: C29H25N3O5
• 平均质量: 495.5259
• 单一同位素质量: 495.17942092
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)[C@@H](N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C29H25N3O5/c1-2-37-27(35)18-12-14-19(15-13-18)32-25(33)23-22(16-17-8-4-3-5-9-17)31-29(24(23)26(32)34)20-10-6-7-11-21(20)30-28(29)36/h3-15,22-24,31H,2,16H2,1H3,(H,30,36)/t22-,23+,24-,29-/m0/s1
• InChIKey: OGYGCZAATNJRPJ-MVPDCNEZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3R,3'S,3'aS,6'aR)-3'-benzyl-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-[(3R,3'S,3'aS,6'aR)-3'-benzyl-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: 164265035
• PubChem CID: 16402618

理论计算性质

• Acid pKa: 11.516954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.132191
• LogD (pH = 7.4): 2.8651125
• Log P: 3.6414819
• 摩尔折射率: 136.2631 cm^3
• 极化性: 52.312885 Å^3
• 极化表面积: 104.81 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds