3-[(3R,3'S,3'aS,6'aR)-5'-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]-3'-yl]propanoic acid

• ChemBase编号: 209739
• 分子式: C23H21N3O5
• 平均质量: 419.42994
• 单一同位素质量: 419.14812079
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H21N3O5/c27-17(28)11-10-16-18-19(21(30)26(20(18)29)12-13-6-2-1-3-7-13)23(25-16)14-8-4-5-9-15(14)24-22(23)31/h1-9,16,18-19,25H,10-12H2,(H,24,31)(H,27,28)/t16-,18+,19-,23-/m0/s1
• InChIKey: OGTJCJYPJNNMEM-FAODYONGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265649
• PubChem CID: 16402928

理论计算性质

• Acid pKa: 3.5627997
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1350423
• LogD (pH = 7.4): -1.1871572
• Log P: -1.1338862
• 摩尔折射率: 110.4956 cm^3
• 极化性: 42.5476 Å^3
• 极化表面积: 115.81 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